• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

Construction and development of the future field of theoretical chemistry

Research Project

Project/Area Number 10102005
Research Category

Grant-in-Aid for Specially Promoted Research

Allocation TypeSingle-year Grants
Review Section Chemistry
Research InstitutionKYOTO UNIVERSITY

Principal Investigator

NAKATSUJI Hiroshi  Kyoto University, Graduate School of Engineering, Professor, 工学研究科, 教授 (90026211)

Co-Investigator(Kenkyū-buntansha) EHARA Masahiro  Kyoto University, Graduate School of Engineering, Assistant Researcher, 工学研究科, 助手 (80260149)
HADA Masahiko  Kyoto University, Graduate School of Engineering, Associate Professor, 工学研究科, 助教授 (20228480)
胡 振明  京都大学, 工学研究科, 助手 (40283634)
Project Period (FY) 1998 – 2001
Project Status Completed (Fiscal Year 2001)
Budget Amount *help
¥165,400,000 (Direct Cost: ¥163,000,000、Indirect Cost: ¥2,400,000)
Fiscal Year 2001: ¥10,400,000 (Direct Cost: ¥8,000,000、Indirect Cost: ¥2,400,000)
Fiscal Year 2000: ¥14,000,000 (Direct Cost: ¥14,000,000)
Fiscal Year 1999: ¥37,000,000 (Direct Cost: ¥37,000,000)
Fiscal Year 1998: ¥104,000,000 (Direct Cost: ¥104,000,000)
Keywordsexact wave function / molecular excited states / photosynthetic reaction / biological quantum chemistry / relativistic quantum chemistry / magnetic quantum chemistry / reactions on surface / direct determination of density matrix / シュレディンガー方程式の厳密解 / 励起分子 / 密度行列の変分的解法 / 解析的エネルギー微分法 / 電子移動過程 / 電子密度方程式 / 巨大分子系 / 多電子系の厳密解 / 密度方程式 / 相対理論的量子化学
Research Abstract

(1) Exact wave function : Structure of the exact wave function of the Schrodinger equation has been studied. We proposed ICI (Iterative CI) and ECC (Extended Coupled Cluster) methods, in which numbers of variables are from one to singles and doubles. These theories were formulated for both the ground and excited states. They were applied to the simple system and were shown to be useful.
(2) Theory for molecular excited states : Analytical energy gradients of the SAC/SAC-CI method were developed and implemented. The method was extended to the SAC-CI general-R method that is useful for the multi-electron process. Accurate theoretical spectroscopy has been achieved for the satellite peaks appearing in the ionization spectra and the excitation spectra of various aromatic compounds.
(3) Photosynthetic reaction center and biological quantum chemistry : Excitation spectrum of whole photosynthetic reaction center was theoretically assigned by the SAC-CI calculations. The origin of the unidirecti … More onality of the electron transfer was elucidated to be the electronic factor in the rate constant. Perturbation theoretical method was developed for evaluating the electronic factor of the electron transfer in the protein, by which theoretical mutation is feasible.
(4) Relativistic quantum chemistry : Two-component quasi-relativistic theory of the NMR has been established. GIAO method was introduced for eliminating the dependence of guage-origin dependence. Finite nucleus model was also included. Full-relativistic four-component Dirac-Fock theory of the NMR was developed and the results were compared with the two-component theory.
(5) Reactions on surface : Oxidation mechanism of the propylene and acetylene on Ag surface was studied by the Dipped Adcluster Model (DAM). Mechanism of the methanol synthesis by the hydrogenation of the CO_2 on Cu (100) and Zn/Cu (100) was studied.
(6) Direct determination of the density matrix : Time-dependent density equation and the perturbation theory for the density equation were formulated. Density equation method was extended to the open-shell system and the excited states. Density matrix variational method was developed. Less

Report

(5 results)
  • 2001 Annual Research Report   Final Research Report Summary
  • 2000 Annual Research Report
  • 1999 Annual Research Report
  • 1998 Annual Research Report
  • Research Products

    (187 results)

All Other

All Publications (187 results)

  • [Publications] H.Nakatsuji: "Structure of the exact wave function"J.Chem.Phys.. 113. 2949-2956 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H.Nakatsuji: "Structure of the exact wave function.II.Iterative configuration interaction method"J.Chem.Phys.. 115. 2000-2006 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H.Nakatsuji: "Structure of the exact wave function.III.Exponential ansatz"J.Chem.Phys.. 115. 2465-2475 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H.Nakatsuji: "Structure of the exact wave function.IV.Excited states from exponential ansatz and comparative calculations by the iterative configuration interaction and extended coupled cluster theories"J.Chem.Phys.. 116. 1811-1824 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M.Ehara: "Ionization spectra of XONO_2(X=F,Cl,Br,I)studied by the SAC-CI method"Chem.Phys.. 226. 113-123 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M.Ehara: "Outer-and inner-valence ionization spectra of N_2 and CO: SAC-CI(general-R)compared with the full-CI spectra"Chem.Phys.Lett.. 282. 347-354 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] P.Tomasello: "The outer valence ionization energies of Thyazyl cyanide"Europhys.Lett.. 41. 611-616 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] J.Hasegawa: "Theoretical study on the ionization spectrum of ethylene studied by the SAC-CI(general-R)method"Chem.Phys.. 230. 23-30 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H.Nakai: "Electronic structures of MoF_6 and MoOF_4 in the ground and excited states: A SAC-CI and Frozen-orbital analysis study"J.Phys.Chem.. A102. 2033-2043 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] T.Nakajima: "Second-order perturbative approximation to the SAC/SAC-CI method"Chem.Phys.Lett.. 300. 1-8 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] T.Nakajima: "Energy gradient method for the ground,excited,ionized,and electron-attached states calculated by the SAC(symmetry-adapted cluster)/SAC-CI(configuration interaction)method"Chem.Phys.. 242. 177-193 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M.Ehara: "Ionization spectrum of CO_2 studied by the SAC-CI general-R method"Spectrochim.Acta.. A55. 487-493 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M.Ehara: "SAC-CI general-R study on the ionization spectrum of HCl"Theor.Chem.Acc.. 102. 161-164 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] J.Wan: "Electronic excitation and ionization spectra of cyclopentadiene: Revisit by the symmetry-adapted cluster-configuration interaction method"J.Chem.Phys.. 113. 5245-5252 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] J.Wan: "Electronic excitation spectra of furan and pyrolle: Revisited by the symmetry adapted cluster-configuration interaction method"J.Chem.Phys.. 113. 7853-7866 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A.K.Das: "Excited states of Ne isoelectronic ions:SAC-CI study"Eur.Phys.J.. D13. 195-200 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] J.Wan: "Electronic excitation spectrum of thiophene studied by symmetry-adapted cluster configuration interaction method"J.Chem.Phys.. 114. 842-850 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] J.Wan: "Electronic excitation and ionization spectra of azabenzenes: Pyridine revisited by the symmetry-adapted cluster configuration interaction method"J.Chem.Phys.. 114. 5117-5123 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M.Ehara: "Theoretical study on the outer-and inner-valence ionization spectra of H_2O,H_2S and H_2Se using the SAC-CI general-R method"J.Chem.Phys.. 114. 8990-8999 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M.Ishida: "Analytical energy gradients of the excited,ionized and electron-attached states calculated by the SAC-CI general-R method"Chem.Phys.Lett.. 347. 493-498 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M.Ishida: "Analytical energy gradient of high-spin multiplet state calculated by the SAC-CI method"Chem.Phys.Lett.. 350. 351-358 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M.Ishida: "Outer- and inner-valence ionization spectra of NH_3, PH_3, and AsH_3:symmetry-adapted cluster configuration interaction general-R study"J.Chem.Phys.. 116. 1934-1943 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] P.Tomasello: "Electronic excitation spectra of Cl_2O, ClOOCl,and F_O:A SAC-CI study"J.Chem.Phys.. 116. 2425-2432 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A.K.Das: "Excited States of Na and Al Iso-Electronic Ions: Symmetry Adapted Cluster-Configuration Interaction Study"Intern.J.Quantum Chem.. 87. 81-88 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K.Toyota: "Elimination of singularities in molecular orbital derivatives: Minimum orbital-deformation(MOD)method"Chem.Phys.Lett.. 356. 1-6 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Y.Honda: "Excited and ionized states of p-benzoquinone and its anion radical: SAC-CI theoretical study"J.Phys.Chem.. A106. 3838-3849 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Z.M.Hu: "Molecular Structures and Excited States of C_pM(CO)_2(Cp=η^5-C_5H_5; M=Rh, Ir)and [Cl_2Rh(CO)_2]^-. Theoretical Evidence for a Competitive Charge Transfer Mechanism"J.Am.Chem.Soc.. 124. 2664-2671 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H.Nakatsuji: "Excited States and Electron Transfer Mechanism in the Photosynthetic Reaction Center of Rhodopseudomonas viridis Elucidated by the SAC-CI Method"Chem.Phys.Lett.. 296. 499-504 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] J.Hasegawa: "Excited States of the Photosynthetic Reaction Center of Rhodopseudomonasviridis:SAC-CI Study"J.Phys.Chem.. B102. 10410-10419 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] J.Hasegawa: "Mechanism and Unidirectionality of the Electron Transfer in the Photosynthetic Reaction Center of Rhodopseudomonas viridis: SAC-CI Theoretical Study"J.Phys.Chem.. B102. 10420-10430 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] J.Hasegawa: "Theoretical study of the excited states of Chlorin,Bacteriochlorin,Pheophytin a,and Chlorophyll a by the SAC/SAC-CI method"J.Phys.Chem.. B102. 1320-1326 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Y.Tokita: "SAC-CI study on the excited and ionized states of free-base porfin: Rydberg excited states and effect of polarization and Rydberg functions"J.Phys.Chem.. A102. 1843-1849 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H.Ito: "The role of proteins in the electron transfer in the photosynthetic reaction center of Rhodopseudomonas Viridis: Bacteriopheophytin to Ubiquinone"J.Comp.Chem.. 22. 265-272 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Y.Ohtsuka: "Electron transfer in the c-type cytochrome subunit of the photosynthetic reaction center of Rhodopseudomonas viridis: ab initio theoretical study"J.Comp.Chem.. 22. 521-527 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K.Ohkawa: "Excited states of four hemes in c-type cytochrome subunit of the photosynthetic reaction center of Rhodopseudomonas Viridis: SAC-CI calculations"J.Porphyrins and Phthalocyanines. 5. 256-266 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] T.Miyahara: "SAC/SAC-CI study of the ground,excited,and ionized states of Cytochromes P450-CO"J.Phys.Chem.. B105. 7341-7352 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M.Yoshimoto: "Theoretical study on the decomposition of HCOOH on a ZnO(1010)surface"J.Catal.. 173. 53-63 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Y.Imamura: "First-principles molecular dynamics study of CO adsorption on the Si(001)surface"Chem.Phys.Lett.. 287. 131-136 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Z.M.Hu: "Oxidation Mechanisms of Propylene on an Ag Surface:Dipped Adcluster Model Study"Surf.Sci.. 401. 371-391 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] X.Lu: "Cluster modeling of metal oxides: how to cut out a cluster?"Chem.Phys.Lett.. 291. 445-452 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] X.Xu: "Cluster modeling of metal oxides: the influence of the surrounding point charges on the embedded cluster"Chem.Phys.Lett.. 292. 282-288 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] X.Xu: "SPC cluster modeling of metal oxides: ways of determining the values of point charges in the embedded cluster model"Science in China(Series B). 41. 113-121 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Z.M.Hu: "Mechanism of the Oxidation of Acetylene on an Ag Surface:Dipped Adcluster Model Study"J.Mol.Struct.(Theochem). 461-462. 29-40 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Z.M.Hu: "Adsorption and Disproportionation of OH on Ag Surfaces: Dipped Adcluster Model Study"Surf.Sci.. 425. 296-312 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M.Lintuluoto: "Theoretical study of the decomposition of HCOOH on an MgO(100)surface"Surf.Sci.. 429. 133-142 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] X.Lu: "Heterolytic adsorption of H_2 on ZnO(1010)surface: An ab initio SPC cluster model study"J.Phys.Chem.. B103. 2689-2695 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] X.Xu: "On the cluster modeling of metal oxides: Case study of MgO and CO/MgO adsorption system"Theor.Chem.Acc.. 102. 170-179 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Z.M.Hu: "Active sites for methanol synthesis on a Zn/Cu(100)catalyst"Chem.Phys.Lett.. 313. 14-18 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H.Nakatsuji: "Mechanism of Methanol Synthesis on Cu(100)and Zn/Cu(100)Surfaces:Comparative Dipped Adcluster Model Study"Intern.J.Quantum Chem.. 77. 341-349 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H.Yamashita: "Effect of Ion-Exchanged Alkali Metal Cations on the Photolysis of 2-Pentanone Induced within ZSM-5 Zeolite Cavities: A Study of ab initio Molecular Orbital Calculations"Res.Chem.Interned.. 27. 89-102 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Y.Ishikawa: "Relativistic theory of the magnetic shielding constant: A Dirac-Fock finite perturbation study"Chem.Phys.Lett.. 283. 119-124 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M.Hada: "Dirac-Fock calculations of magnetic shielding constants: hydrogen molecule and hydrogen halides"Chem.Phys.Lett.. 310. 342-346 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M.Hada: "Dirac-Fock Caluculations of the Magnetic Shielding Constants of Proton and Heavy Nuclei in XH_2(X=O,S,Se,Te)-A Comparison with Quasi-Relativistic Calculations"Chem.Phys.Lett.. 321. 452-458 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] S.Fukawa: "Relativistic Effects and the Halogen Dependencies in the ^<13>C Chemical Shifts of CH_<4-n>I_n,CH_<4-n>Br_n,CCI_<4-n>I_n,and CBr_<4-n>I_n(n=0-4)"J.Comp.Chem.. 22. 528-536 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] J.Wan: "Quasi-Relativistic Study of ^<199>Hg Nuclear Magnetic Shielding Constants of Dimethylmercury,Disilylmercury,and Digermylmercury"J.Phys.Chem.. A105. 128-133 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M.Hada: "Quasirelativistic Study of ^<125>Te Nuclear Magnetic Shielding Constants and Chemical Shifts"J.Comp.Chem.. 22. 1502-1508 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Y.Honda: "Relativistic effects on magnetic circular dichroism studied by GUHF/SECI method"Chem.Phys.Lett.. 355. 219-225 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H.Nakatsuji: "Equation for the direct determination of the density matrix: Time-dependent density equation and perturbation theory"Theor.Chem.Acc.. 102. 97-104 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M.Ehara: "Direct determination of density matrix using density equation: Potential energy curves of HF,CH_4,BH_3,NH_3,and H_2O"Chem.Phys.Lett.. 305. 483-488 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M.Nakata: "Direct determination of second-order density matrix using density equation:Open-shell system and excited state"J.Chem.Phys.. 112. 8772-8778 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M.Nakata: "Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm"J.Chem.Phys.. 114. 8282-8292 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M.Nakata: "Density matrix variational theory: application to the potential energy surfaces and strongly correlated systems"J.Chem.Phys.. 116. 5432-5439 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Y.Honda: "Force concept for predicting the geometries of molecules in an extrenal electric field"Chem.Phys.Lett.. 293. 230-238 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Y.Tanaka: "Self-Condensation reaction of Lithium(Alkoxy)silylenoid: A model study by ab initio calculation"Organometallics. 17. 4573-4577 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] X.Xu: "CASSCF Study of Bonding in NiCO and FeCO"Intern.J.Quantum Chem.. 72. 221-231 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] E.S.Kryachko: "Ab initio study of lower energy phenol-water(1≦n≦4)complexes: Interpletation of two distinct infrared patterns in spectra of phenol-water tetramer"J.Phys.Chem.. A106. 731-742 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H. Nakatsuji: "Structure of the exact wave function"J. Chem. Phys.. 113. 2949-2956 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H. Nakatsuji, E. R. Davidson: "Structure of the exact wave function. II. Iterative configuration interaction method"J. Chem. Phys.. 115. 2000-2006 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H. Nakatsuji: "Structure of the exact wave function. III. Expotential ansatz"J. Chem. Phys.. 115. 2465-2475 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H. Nakatsuji: "Structure of the exact wave function. IV. Excited states from exponential ansatz and comparative calculations by the iterative configuration interaction and extended coupled cluster theories"J. Chem. Phys.. 116. 1811-1824 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M. Ehara, Y. Ohtsuka, and H. Nakatsuji: "Ionization spectra of XONO_2 (X=F, Cl, Br, I) studied by the SAC-CI method"Chem. Phys.. 226. 113-123 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] P. Tomasello, J. Hasegawa, and H. Nakatsuji: "Outer valence ionization energies of Thyazyl cyanide"Europhys. Lett.. 41. 611-616 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M. Ehara and H. Nakatsuji: "Outer- and inner-valence ionization apectra of N_2 and CO : SAC-CI (general-R) compared with the full-CI spectra"Chem. Phys. Lett.. 282. 347-354 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] J. Hasegawa, M. Ehara, and H. Nakatsuji: "Theoretical study on the ionization spectrum of ethylene studied by the SAC-CI (general-R) method"Chem. Phys.. 230. 23-30 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H. Nakai, H. Morita, P. Tomasello, and H. Nakatsuji: "Electronic structures of MoF_6 and MoOF_4 in the ground and excited states : A SAC-CI and Frozen-orbital analysis study"J. Phys. Chem.. A102. 2033-2043 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] T. Nakajima and H. Nakatsuji: "Second-order perturbative approximation to the SAC/SAC-CI method"Chem. Phys. Lett.. 300. 1-8 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] T. Nakajima and H. Nakatsuji: "Energy gradient method for the ground, excited, ionized, and electron-attached states calculated by the SAC (symmetry-adapted cluster) /SAC-CI (configuration interaction) method"Chem. Phys.. 242. 177-193 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M. Ehara and H. Nakatsuji: "Ionization spectrum of CO_2 studied by the SAC-CI general-R method"Spectrochim. Acta.. Pert A 55. 487-493 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M. Ehara, P. Tomasello, J. Hasegawa, and H. Nakatsuji: "SAC-CI general-R study on the ionization spectrum of HCI"Theor. Chem. Acc.. 102. 161-164 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] J. Wan, M. Ehara, M. Hada, and H. Nakatsuji: "Electronic excitation and ionization spectra of cyclopentatdiene : Revisit by the symmetry-adapted cluster-configuration interaction method"J. Chem. Phys.. 113. 5245-5252 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] J. Wan, J. Meller, M. Hada, M. Ehara, and H. Nakatsuji: "Electronic excitation spectra of furan and pyrolle : Revisited by the symmetry adapted cluster-configuration interaction method"J. Chem. Phys.. 113. 7853-7866 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A. K. Das, M. Ehara, and H. Nakatsuji: "Excited states of Ne isoelectronic ions : SAC-CI study"Eur. Phys. J.. D 13. 195-200 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] J. Wan, M. Hada, M. Ehara, and H. Nakatsuji: "Electronic excitation spectrum of thiophene studied by symmetry-adapted cluster configuration interaction method"J. Chem. Phys.. 114. 842-850 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] J. Wan, M. Hada, M. Ehara, and H. Nakatsuji: "Electronic excitation and ionization spectra of azabenzenes : Pyridine revisited by the symmetry-adapted cluster configuration interaction method"J. Chem. Phys.. 114. 5117-5123 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M. Ehara, M. Ishida, and H. Nakatsuji: "Theoretical study on the outer- and inner-valence ionization spectra of H_2O, H_2S and H_2Se using the SAC-CI general-R method"J. Chem. Phys.. 114. 8990-8999 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M. Ishida, K. Toyota, M. Ehara, and H. Nakatsuji: "Analytical energy gradients of the excited, ionized and electron-attached states calculated by the SAC-CI general-R method"Chem. Phys. Lett.. 347. 493-498 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M. Ishida, K. Toyota, M. Ehara, and H. Nakatsuji: "Analytical energy gradient of high-spin multiplet state calculated by the SAC-CI method"Chem. Phys. Lett.. 350. 351-358 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M. Ishida, M. Ehara, and H. Nakatsuji: "Outer- and inner-valence ionization spectra of NH_3, PH_3, and AsH_3 : symmetry-adapted cluster configuration interaction general-R study"J. Chem. Phys.. 116. 1934-1943 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] P. Tomasello, M. Ehara, and H. Nakatsuji: "Electronic excitation spectra of Cl_2O, CIOOCI, and F_2O : A SAC-CI study"J. Chem. Phys.. 116. 2425-2432 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A. K. Das, M. Ehara, and H. Nakatsuji: "Excited States of Na and Al Iso-Electronic lons : Symmetry Adapted Cluster-Configuration Interaction Study"Intern. J. Quantum Chem.. 87. 81-88 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K. Toyota, M. Ehara, H. Nakatsuji: "Elimination of singularities in molecular orbital derivatives : Minimum orbital-deformation (MOD) method"Chem. Phys. Lett.. 356. 1-6 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Y. Honda, M. Hada, M. Ehara, and H. Nakatsuji: "Excited and ionized states of p-benzoquinone and its anion radical : SAC-CI theoretical study"J. Phys. Chem.. A106. 3838-3849 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Z. M. Hu, R. J. Boyd, H. Nakatsuji: "Molecular Structures and Excited States of C_pM(CO)_2 (C_p= η^5-C_5H_5 ; M=Rh, Ir) and [Cl_2Rh(CO)_2]. Theoretical Evidence for a Competitive Charge Transfer Mechanism"J. Am. Chem. Soc.. 124. 2664-2671 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H. Nakatsuji, J. Hasegawa, and K. Ohkawa: "Excited States and Electron Transfer Mechanism in the Photosynthetic Reaction Center of Rhodopseudomonas viridis Elucidated by the SAC-CI Method"Chem. Phys. Lett.. 296. 499-504 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] J. Hasegawa, K. Ohkawa, and H. Nakatsuji: "Excited States of the Photosynthetic Reaction Center of Rhodopseudomonasviridis : SAC-CI Study"J. Phys. Chem.. B102. 10410-10419 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] J. Hasegawa and H. Nakatsuji: "Mechanism and Unidirectionality of the Electron Transfer in the Photosynthetic Reaction Center of Rhodopseudomonas viridis : SAC-CI Theoretical Study"J. Phys. Chem.. B102. 10420-10430 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] J. Hasegawa, Y. Ozeki, K. Ohkawa, M. Hada, and H. Nakatsuji: "Theoretical study of the excited states of Chlorin, Bacteriochlorin, Pheophytin a, and Chlorophyll a by the SAC/SAC-CI method"J. Phys. Chem.. B102. 1320-1326 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Y. Tokita, J. Hasegawa, and H. Nakatsuji: "SAC-CI study on the excited and ionized states of free-base porfin : Rydberg excited states and effect of polarization and Rydberg functions"J. Phys. Chem.. A102. 1843-1849 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H. Ito and H. Nakatsuji: "The role of proteins in the electron transfer in the photosynthetic reaction center of Rhodopseudomonas Viridis : Bacteriopheophytin to Ubiquinone"J. Comp. Chem.. 22. 265-272 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Y. Ohtsuka, K. Ohkawa and H. Nakatsuji: "Electron transfer in the c-type cytochrome subunit of the photosynthetic reaction center of Rhodopseudomonas viridis : ab initio theoretical study"J. Comp. Chem.. 22. 521-527 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K. Ohkawa, M. Hada and H. Nakatsuji: "Excited states of four hemes in c-type cytochrome subunit of the photosynthetic reaction center of Rhodopseudomonas Viridis : SAC-CI calculations"J. Porphyrins and Phthalocyanines. 5. 256-266 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] T. Miyahara, Y. Tokita, H. Nakatsuji: "SAC/SAC-CI study of the ground, excited, and ionized states of cytochromes P450-CO"J. Phys. Chem.. B 105. 7341-7352 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M. Yoshimoto, S. Takagi, Y. Umemura, M. Hada, and H. Nakatsuji: "Theoretical study on the decomposition of HCOOH on a ZnO(1010) surface"J. Catal.. 173. 53-63 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Y. Imamura, N, Matsui, Y. Morikawa, M. Hada, T. Kubo, M. Nishijima, H. Nakatsuji: "First-principles molecular dynamics study of CO adsorption on the Si(001) surface"Chem. Phys. Lett.. 287. 131-136 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Z. M. Hu, H. Nakai and H. Nakatsuji: "Oxidation Mechanisms of Propylene on an Ag Surface : Dipped Adcluster Model Study"Surf. Sci.. 401. 371-391 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] X. Lu, X. Xu, N. Wang, Q. Zhang, M. Ehara, and H. Nakatsuji: "Cluster modeling of metal oxides : how to cut out a cluster?"Chem. Phys. Lett.. 291. 445-452 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] X. Xu, H. Nakatsuji, M. Ehara, X. Lu, N. Q. Wang, and Q. E. Zhang: "Cluster modeling of metal oxides : the influence of the surrounding point charges on the embedded cluster"Chem. Phys. Lett.. 292. 282-288 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] X. Xu, H. Nakatsuji, M. Ehara, X. Lu, N. Q. Wang, and Q. E. Zhang: "SPC cluster modeling of metal oxides : ways of determining the values of point charges in the embedded cluster model"Science in China (Series B). 41. 113-121 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Z. M. Hu, H. Ito, S. Hara and H. Nakatsuji: "Mechanism of the Oxidation of Acetylene on an Ag Surface : Dipped Adcluster Model Study"J. Mol. Struct. (Theochem). 461-462. 29-40 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Z. M. Hu and H. Nakatsuji: "Adsorption and Disproportionation of OH on Ag Surfaces : Dipped Adcluster Model Study"Surf. Sci.. 425. 296-312 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M. Lintuluoto, H. Nakatsuji, M. Hada, and H. Kanai: "Theoretical study of the decomposition of HCOOH on an MgO(100) surface"Surf. Sci.. 429. 133-142 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] X. Lu, X. Xu, N. Wang, Q. Zhang, M. Ehara, and H. Nakatsuji: "Heterolytic adsorption of H_2 on ZnO(1010) surface : An ab initio SPC cluster model study"J. Phys. Chem.. 103. 2689-2695 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] X. Xu, H. Nakatsuji, X. Lu, M. Ehara, Y. Cai, N. Q. Wang, and Q. E. Zhang: "On the cluster modeling of metal oxides : Case study of MgO and CO/MgO adsorption system"Theor. Chem. Acc.. 102. 170-179 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Z. M. Hu and H. Nakatsuji: "Active sites for methanol synthesis on a Zn/Cu (100) catalyst"Chem. Phys. Lett.. 313. 14-18 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Z. M. Hu and H. Nakatsuji: "Mechanism of the hydrogenation of CO2 to methanol on a Cu(100) surface : Dipped Adcluster model study"Surf. Sci.. 442. 90-106 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H. Nakatsuji and Z. M. Hu: "Mechanism of Methanol Synthesis on Cu(100) and Zn/Cu(100) Surfaces : Comparative Dipped Adcluster Model Study"Intern. J. Quantum Chem.. 77. 341-349 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H. Yamashita, M. Nishimura, H. Bessho, S. Takada, T. Nakajima, M. Hada, H. Nakatsuji, and M. Anpo: "Effect of Ion-Exchanged Alkali Metal Cations on the Photolysis of 2-Pentanone Induced within ZSM-5 Zeolite Cavities : A Study of ab initio Molecular Orbital Calculations"Res. Chem. Intermed.. 27. 89-102 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Y. Ishikawa, T. Nakajima, M. Hada, and H. Nakatsuji: "Relativistic theory of the magnetic shielding constant : A Dirac-Fock finite perturbation study"Chem. Phys. Lett.. 283. 119-124 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M. Hada, Y. Ishikawa, J. Nakatani, and H. Nakatsuji: "Dirac-Fock calculations of magnetic shielding constants : hydrogen molecule and hydrogen halides"Chem. Phys. Lett.. 310. 342-346 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] S. Fukawa, M. Hada, R. Fukuda, S. Tanaka, and H. Nakatsuji: "Relativistic Effects and the Halogen Dependencies in the ^<13>C Chemical Shifts of CH_<4-n>I_n, CH_<4-n>Br_n, CCl_<4-n>I_n, and CBr_<4-n>I<n>(n=0-4)"J. Comp. Chem.. 22. 528-536 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] J. Wan, R. Fukuda, M. Hada, and H. Nakatsuji: "Quasi-Relativistic Study of ^<199>Hg Nuclear Magnetic Shielding Constants of Dimethylmercury, Disilymercury, and Digermylmercury"J. Phys. Chem.. A105. 128-133 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M. Hada, J. Wan, R. Fukuda, H. Nakatsuji: "Quasirelativistic Study of ^<125>Te Nuclear Magnetic Shielding Constants and Chemical Shifts"J. Comp. Chem.. 33. 1502-1508 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Y. Honda, M. Hada, M. Ehara, H. Nakatsuji, J. Downing, and J. Michl: "Relativistic effects on magnetic circular dichroism studied by GUHF/SECI method"Chem. Phys. Lett.. 355. 219-225 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H. Nakatsuji: "Equation for the direct determination of the density matrix : Ti me-dependent density equation and perturbation theory"Theor. Chem. Acc.. 102. 97-104 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M. Ehara, M. Nakata, H. Kou, K. Yasuda, H. Nakatsuji: "Direct determination of density matrix using density equation : Potential energy curves of HF, CH_4, BH_3, NH_3, and H_2O"Chem. Phys. Lett.. 305. 483-488 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M. Nakata, M. Ehara, K. Yasuda, and H. Nakatsuji: "Direct determination of second-order density matrix using density equation : Open-shell system and excited state"J. Chem. Phys.. 112. 8772-8778 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M. Nakata, H. Nakatsuji, M. Ehara, M. Fukuda, K. Nakata, and K. Fujisawa: "Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm"J. Chem. Phys.. 114. 8282-8292 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M. Nakata, M. Ehara, and H. Nakatsuji: "Density matrix variational theory : application to the potential energy surfaces and strongly correlated systems"J. Chem. Phys.. 116. 5432-5439 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Y. Honda and H. Nakatsuji: "Force concept for predicting the geometries of molecules in an extrenal electric field"Chem. Phys. Lett.. 293. 230 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Y. Tanaka, M. Hada, A. Kawachi, K. Tamao, and H. Nakatsuji: "Self-Condensation reaction of Lithium (Alkoxy) silylenoid : A model study by ab initio calculation"Organometallics. 17. 4573-4577 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] X. Xu, X. Lu, N. Wang, Q. Zhang, M. Ehara, and H. Nakatsuji: "CASSCF Study of Bonding in NiCO and FeCO"Intern. J. Quantum Chem.. 72. 221-231 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] E. S. Kryachko and H. Nakatsuji: "Ab initio study of lower energy phenol-water(1【less than or equal】n【less than or equal】4)complexes : Interpletation of two distinct infrared patterns in spectra of phenol-water tetramer"J. Phys. Chem.. A106. 731-742 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H.Nakatsuji: "Structure of the exact wave function. II Iterative configuration interaction method"J. Chem. Phys.. 115. 2000-2006 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] H.Nakatsuji: "Structure of the exact wave function. III Exponential ansatz"J. Chem. Phys.. 115. 2465-2475 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] H.Nakatsuji: "Structure of the exact wave function. IV. Excited states from exponential ansatz and comparative calculations by the iterative configuration interaction and extended coupled cluster theories"J. Chem. Phys.. 116. 1811-1824 (2002)

    • Related Report
      2001 Annual Research Report
  • [Publications] M.Hada: "Quasi-Relativistic Study of 125Te Nuclear Magnetic Shielding Constants and Chemical Shifts"J. Comp. Chem. 33. 1502-1508 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] M.Ehara: "Theoretical study on the outer-and inner-valence ionization spectra of H_2O, H_2S, and H_2Se using the SAC-CI general-R method"J. Chem. Phys.. 114. 8990-8999 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] M.Nakata: "Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm"J. Chem. Phys.. 114. 8282-8292 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] J.Wan: "Electronic excitation spectrum of thiophene studied by symmetry-adapted cluster configuration interaction method"J. Chem. Phys.. 114. 842-850 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] J.Wan: "Electronic excitation and ionization spectra of azabenzenes : Pyridine revisited by the symmetry-adapted cluster configuration interaction method"J. Chem. Phys.. 114. 5117-5123 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] A.K.Das: "Excited states of Ne isoelectronic ions : SAC-CI study"Eur. Phys. J. D. 13. 195-200 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] M.Ishida: "Analytical energy gradients of the excited, ionized and electron-attached states calculated by the SAC-CI general-R method"Chem. Phys. Lett.. 347. 493-498 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] M.Ishida: "Analytical energy gradient of high-spin multiplet state calculated by the SAC-CI method"Chem. Phys. Lett.. 350. 351-358 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] M.Ishida: "Outer-and inner-valence ionization spectra of NH_3, PH_3, and AsH_3 : symmetry-adapted cluster configuration interaction general-R study"J. Chem. Phys.. 116. 1934-1943 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] K.Ohkawa: "Excited States of Four Hemes in c-type Cytochrome Subunit of Photosynthetic Reaction Center of Rhodopseudomonas viridis : SAC-CI Calculations"J. Porphyrins and Phthalocyanines. 5. 256-266 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] S.Fukawa: "Relativistic Effects and the Halogen Dependencies in the 13C Chemical Shifts of CH4-nIn, CH4-nBrn, CC14-nIn, and CBr4-nIn(n=O--4)"J. Comp. Chem.. 22. 528-536 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] J.Wan: "Quasi-Relativistic Study of 199Hg Nuclear Magnetic Shielding Constants of Dimethylmercury, Disilylmercury, and Digermylmercury"J. Phys. Chem.A. 105. 128-133 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] M.Maho: "Density matrix variational theory : application to the potential energy surfaces and strongly correlated systems"J. Phys. Chem.. (in press). (2002)

    • Related Report
      2001 Annual Research Report
  • [Publications] H.Yamashita: "Effect of Ion-Exchanged Alkali Metal Cations on the Photolysis of 2-Pentanone Induced within ZSM-5 Zeolite Cavities : A Study of ab initio Molecular Orbital Calculations"Res. Chem. Intermed.. 27. 89-102 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] A.K.Das: "Excited States of Na and Al Iso-Electronic Ions : Symmetry Adapted Cluster-Configuration Interaction Study"Intern. J. Quintum Chem.. (in press). (2002)

    • Related Report
      2001 Annual Research Report
  • [Publications] P.Tomasello: "Electronic excitation spectra of Cl_2O, ClOOCl : and F_2O : A SAC-CI study"J. Chem. Phys.. 116. 2425-2432 (2002)

    • Related Report
      2001 Annual Research Report
  • [Publications] A.K.Das: "Excited State of Na and Al Iso-Electronic Ions : Symmetry Adapted Cluster-Configuration Interaction Study"Intern. J. Quantum Chem.. (in press). (2002)

    • Related Report
      2001 Annual Research Report
  • [Publications] Y.Honda: "Relativistic effects on magnetic circular dichroism studied by GUHF/SECI method"Chem. Phys. Lett.. (in press). (2002)

    • Related Report
      2001 Annual Research Report
  • [Publications] K.Toyota: "Elimination of singularities in molecular orbital derivatives : Minimum orbital-deformation(MOD) method"Chem. Phys. Lett.. (in press). (2002)

    • Related Report
      2001 Annual Research Report
  • [Publications] Y.Honda: "Excited and ionized states of p-benzoquinone and its anion radical : SAC-CI theoretical study"J. Phys. Chem.. (in press). (2002)

    • Related Report
      2001 Annual Research Report
  • [Publications] Y.Honda: "Excited and ionized states of aniline : SAC-CI theoretical study"J. Chem. Phys.. (in press). (2002)

    • Related Report
      2001 Annual Research Report
  • [Publications] H.Nakatsuji: "Structure of the exact wave function"J.Chem.Phys.. 113. 2949 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] H.Nakatsuji: "The role of proteins in the electron transfer in the photosynthetic reaction center of Rhodopseudomonas Viridis : Bacteriopheophytin to Ubiquinone"J.Comp.Chem.. 22(3). 265-272 (2001)

    • Related Report
      2000 Annual Research Report
  • [Publications] H.Nakatsuji: "Electronic excitation and ionization spectra of cyclopentadiene : revisit by the symmetry adapted cluster-configuration interaction (SAC-CI) method"J.Chem.Phys.. 113. 5245-5252 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] H.Nakatsuji: "Electronic excitation spectra of furan and pyrolle : revisit by the symmetry adapted cluster-configuration interaction (SAC-CI) method"J.Chem.Phys.. 113. 7853-7866 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] H.Nakatsuji: "Direct determination of second-order density matrix using densityequation : open-shell system and excited state"J.Chem.Phys.. 112. 8772 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] H.Nakatsuji: "Excited states of Ne isoelectronic ions : SAC-CI study"Eur.Phys.. D13. 195 (2001)

    • Related Report
      2000 Annual Research Report
  • [Publications] H.Nakatsuji: "Electron Transfer in the c-Type Cytochrome Subunit of the Photosynthetic Reaction Center of Rhodopseudomonas viridis : Ab Initio Theoretical Study"J.Comp.Chem.. 22(5). 521-527 (2001)

    • Related Report
      2000 Annual Research Report
  • [Publications] H.Nakatsuji: "Excited states and electron transfer in the photosynthetic reaction center of Rhodopseudomonas viridis : SAC-CI study"Protein Nucleic Acid and Enzyme. 45. 587-592 (2001)

    • Related Report
      2000 Annual Research Report
  • [Publications] H.Nakatsuji: "Dirac-Fock Calculation of Proton and Heavy Nuclei Magnetic Shielding Constants of XH2 (X=O,S,Se,Te) - A Comparison with theQuasi-Relativistic Method"Chem.Phys.Letters. 321. 452-458 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] H.Nakatsuji: "Excited States of Four Hemes in c-type Cytochrome Subunit of Photosynthetic Reaction Center of Rhodopseudomonas viridis : SAC-CI Calculations"J.Porphyrins and Phthalocyanines. 5(3). 256-266 (2001)

    • Related Report
      2000 Annual Research Report
  • [Publications] H.Nakatsuji: "Relativistic Effects and the Halogen Dependencies in the 13C Chemical Shifts of CH4-nIn, CH4-nBrn, CCl4-nIn, and CBr4-nIn (n=0-4)"J.Comp.Chem.. 22(5). 528-536 (2001)

    • Related Report
      2000 Annual Research Report
  • [Publications] H.Nakatsuji: "Machanism of methanol Synthesis on Cu(100) and Zn/Cu(100) Surface : Comparative Dipped Adcluster Model Study"Int.J.Quantum Chem.. 77(1). 341-349 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] H. Nakatsuji: "Equation for the direct determination of the density matrix : Time-dependent density equation and perturbation theory"Theor. Chem. Acc.. 102. 97-104 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] M. Hada: "Dirac-Fock calculations of magnetic shielding constants : hydrogen molecule and hydrogen halides"Chem. Phys. Lett.. 310. 342-346 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] M. Ehara: "SAC-CI general-R study on the ionization spectrum of HCl"Theor. Chem. Acc.. 102. 161-164 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] M. Ehara: "Ionization spectrum of CO2 studied by the SAC-CI general-R method"Spectrochim. Acta. Pert A. 55. 487-493 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] Z. M. Hu: "Mechanism of the Oxidation of Acetylene on an Ag Surface : Dipped Adcluster Model Study"J. Mol. Struct. (Theochem). 461. 29-40 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] Z. M. Hu: "Adsorption and Disproportionation of OH on Ag Surfaces : Dipped Adcluster Model Study"Surf. Sci.. 425. 296-312 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] H. Nakatsuji: "Mechanism of methanol synthesis on Cu(100) and Zn/Cu(100) surfaces : comparative Dipped Adcluster model study"Intern. J. Quantum Chem.. (in press). (2000)

    • Related Report
      1999 Annual Research Report
  • [Publications] Z. M. Hu: "Active sites for methanol synthesis on a Zn/Cu(100) catalyst"Chem. Phys. Lett.. 313. 14-18 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] M. Lintuluoto: "Theoretical study of the decomposition of HCOOH on an MgO(100) surface"Surf. Sci.. 429. 133-142 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] K. Ohkawa: "Excited states of four hemes in the c-type Cytochrome subunit of the Photosynthetic reaction center of Rhodopseudomonas viridis : SAC-CI calculations"J. Porphyrins Phthalocyanines. (in press). (2000)

    • Related Report
      1999 Annual Research Report
  • [Publications] T. Nakajima: "Energy gradient method for the ground, excited, ionized, and electron-attached states calculated by the SAC/SAC-CI method"Chem. Phys.. 242. 177-193 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] M. Ehara: "Direct determination of density matrix using density equation : Potential energy curves of HF, CH4, BH3, NH3, and H2O"Chem. Phys. Lett.. 305. 483-488 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] H. Nakatsuji: ""Density Equation Theory in Chemical Physics" in "Many-Electron Densities and Reduced Density Matrices""Kluwer Academic/Plenum Publishers (in press). (2000)

    • Related Report
      1999 Annual Research Report
  • [Publications] Hiroshi Nakatsuji: "Excited states and electron transfer mechanism in the photosynthetic reaction center of Rhodopseudomonas viridis elucidated by the SAC-CI method" Chem.Phys.Lett.296. 499-504 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] Hiroshi Nakatsuji: "Excited States of the Photosynthetic Reaction Center of Rhodopseudomonas viridis: SAC-CI Study" J.Phys.Chem.B. 102. 10410-10419 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] Hiroshi Nakatsuji: "Mechanism and Unidirectionality of the Electron Transfer in the Photosynthetic Reaction Center of Rhodopseudomonas viridis: SAC-CI Theoretical Study" J.Phys.Chem.B. 102. 10420-10430 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] Masahiko Hada: "First-principles Moleculr Dynamics Study of CO Adsorption on the Si(001) Surface" Chem.Phys.Lett.287. 131-136 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] Zhen-Ming Hu: "Oxidation Mechanism of Propylene on an Ag Surface: Dipped Adcluster Model Study" Surf.Sci.401. 371-391 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] Masahiro Ehara: "Direct determination of density matrix using density equation: Potential energy curves of small molecules,HF,CH4,BH3,NH3,and H2O" Chem.Phys.Lett.(in press). (1999)

    • Related Report
      1998 Annual Research Report

URL: 

Published: 1998-04-01   Modified: 2018-03-28  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi