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Molecular Spectroscopy and Chemical Reactions of Molecular Clusters : Computational Studies

Research Project

Project/Area Number 09304057
Research Category

Grant-in-Aid for Scientific Research (A)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionOKAZAKI NATIONAL RESEARCH INSTITUTES

Principal Investigator

IWATA Suehiro  INSTITUTES FOR MOLECULER SCIENCE, OKAZAKI NATIONAL RESEARCH INSTITUTES, Professor, 分子科学研究所, 教授 (20087505)

Co-Investigator(Kenkyū-buntansha) NANBU Shinko  INSTITUTES FOR MOLECULER SCIENCE, OKAZAKI NATIONAL RESEARCH INSTITUTES, Assistant Professor, 分子科学研究所, 助手 (00249955)
TAKAMI Toshiya  INSTITUTES FOR MOLECULER SCIENCE, OKAZAKI NATIONAL RESEARCH INSTITUTES, Assistant Professor, 分子科学研究所, 助手 (10270472)
AOYAGI Mutsumi  INSTITUTES FOR MOLECULER SCIENCE, OKAZAKI NATIONAL RESEARCH INSTITUTES, Associate Professor, 分子科学研究所, 助教授 (00260026)
TEN-NO Seiichiro  INSTITUTES FOR MOLECULER SCIENCE, OKAZAKI NATIONAL RESEARCH INSTITUTES, Assistant Professor, 分子科学研究所, 助手 (00270471)
IKEGAMI Tsutomu  INSTITUTES FOR MOLECULER SCIENCE, OKAZAKI NATIONAL RESEARCH INSTITUTES, Assistant Professor, 分子科学研究所, 助手 (80245612)
Project Period (FY) 1997 – 1998
Project Status Completed (Fiscal Year 1998)
Budget Amount *help
¥37,300,000 (Direct Cost: ¥37,300,000)
Fiscal Year 1998: ¥4,600,000 (Direct Cost: ¥4,600,000)
Fiscal Year 1997: ¥32,700,000 (Direct Cost: ¥32,700,000)
KeywordsComputational Chemistry / Quantum Chemistry / Molecular Clusters / Water Clusters / Photoelectron Spectrum
Research Abstract

1) The noble structures of water cluster anions (H2O)n- were found in a series of ab initio molecular orbital calculations. The excess electron is trapped under the electrostatic field of HO bonds of water molecules. The similar structure was found in the water cluster complexes with the group 1 metal atom, M(HィイD22ィエD2O)ィイD2nィエD2 (n≧4). In the complexes, the metal atom is ionized, and the ejected electron is trapped within HO bonds. The ionization threshold of the complexes are size-independent as well as metal-independent.
2) The coupling of the OH stretching with the intermolecular O-X stretching and O-X-H bending was examined for XィイD1-ィエD1(HィイD22ィエD2O) complex anions (X=F, Cl, Br and I). The observed vibrational bands for X=Cl are assigned if the internal energy of the anions is high.
3) By combining the multicanonical sampling for Monte-Carlo simulation, the reweighting technique and the ab initio MO calculations, the temperature dependence of averaged structures of water dimers was examined. A few changes of the dominant structures were found. At high temperature, the structures similar to the transition states, which are entropy-favored, are dominant.
The technique was applied for successfully assigning the photoelectron spectrum of SiィイD22ィエD2CィイD22ィエD2ィイD1-ィエD1, which was recently experimentally reported.

Report

(3 results)
  • 1998 Annual Research Report   Final Research Report Summary
  • 1997 Annual Research Report
  • Research Products

    (95 results)

All Other

All Publications (95 results)

  • [Publications] N. Watanabe, H. Hayashi, Y. Udagawa, S. Ten-no, S. Iwata: "Static structure factor and electron correlation effects studied by inelastic x-ray scattering spectroscopy"J. Chem. Phys. 108. 4545-4553 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] C-G. Zhan, S.Iwata: "Ab initio MO and density functional studies on the vibrational spectra of 1, 4-benzoquinone, and its anion and dianion"Chem. Phys. 230. 45-56 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] S. Hirata, S. Iwata: "Density functional crystal orbital study on the normal vibrations and phonon dispersion curves of all-trans polythylene"J. Chem. Phys. 108. 7901 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A. Fiedler, S. Iwata: "Variety of [Fe, N, O] isomers. A theoretical study"J. Phys. Chem.. 102. 3618-3624 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] H. Watanabe, S. Iwata: "Theoretical assignment of the photo-dissociation excitation spectra of the Mg^+ion complexes with water clusters: Multi-reference Cl studies"J. Chem. Phys. 108. 10078-10083 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] T. Tsurusawa, S. Iwata: "Dipole-bound and interior electrons in water dimer and trimer anions: ab initio MO studies"Chem. Phys. Letters. 287. 553-562 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] T. Ikegami, and. S. Iwata: "Intracluster Reaction Dynamics of Ar^+_4"Ed. by Fueno, Transition State Theory. (in press). (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] S. Hirata, and S. Iwata: "Analytical second derivatives in ab initio Hartree-Fock crystal orbital theory of polymers"J. Molec. Structure (THEOCHEM). 451. 121-134 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] P. Bandyopadhyay, S. Ten-no, and. S. Iwata: "Ab initio Monte Carlo simulation using multicanonical algorithm: temperature dependence of the average structure of water dinner"J. Molec.Phys.. 96. 349-358 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] F. R. Ornellas, S. Iwata: "A theoretical study of the electronic structure and spectroscopic properties of the low-lying electronic states of the molecule AlSi"Phys. Chem.. 232. 95-110 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] S. Hirata, S. Iwata: "Analytical energby gradients in second-order Moller-Plesset perturbation theory for extended systems"J. Chem. Phys. 109. 4147-4155 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] S. Hirata, S. Iwata: "Ab initio Hartree-Fock and Density Functional Studies on the Structures and Vibrations of an Infinite Hydrogen Fluoride Plymer"J. Phys. Chem.. 102. 8426-8436 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] M. V. Vener, S. Iwata: "Model study of H-bonded ROH...(NH_3)_5 clusters: a search for possible ground state proton transfer species"Chem. Phys. Letters. 292. 87-91 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] S. Ten-no, S. Iwata, S. Pal, D. Mukherjee: "Generalization of the coupled-cluster response theory to multireference expansion spaces: an application of the coupled-sluster singles and doubles effective Hamiltonian"Theor. Chem. Acc.. (in press). (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] T.Suzuki, T. Ikegami, M. Fujii and S. Iwata: "Theoretical studies of internal methyl rotations in m-xylene: Comparison of Franck-Condon factors with the experimental spectra"J. Molec. Struc. (THEOCHEM). (in press). (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] N. WAtanabe, H. Hayashi, Y. Udagawa, S. Ten-no, and S. Iwata: "Static structure factor and electron correlation effects studied by inelastic x-ray scattering spectroscopy"J. Chem. Phys. 108. 4545-4553 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] Y. Imamura, S. Ten-no and Y. Tanimura: "Ab initio MO studies on electronic states of DCNQI molecules"J. Phys. Chem. B. 103. 266-270 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] Y. Imamura, S. Ten-no, K. Yonemitsu, Y. Tanimura: "Theoretical studies of internal methyl rotations in m-xylene: Comparison of Franck-Condon factors with the experimental spectra"Chem. Phys. Lett.. 298. 15-20 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] T. Suzuki, H. Katayanagi, S. Nanbu, and M. Aoyagi: "Nonadiabatic Bending Dissociation in 16 Valence Electron System OCS"J. Chem. Phys. 109. 5778 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] S. I.. Gheyas, T. Uris, S. Hirano, H. Watanabe, S. Iwata, M. Aoyagi, M. Nishino and H. Ogawa: "Chemisorption of Deuterium on an Ultrathin Ge Film Deposited over Si(100)-2x1: Existence of a Dideuteride Phase"Phys. Rev. B.. 58. 9949-9954 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] T. Nishikawa, T. Kinoshita, S. Nanbu, and M. Aoyagi,: "A Theoretical Study on Vibrational Spectra of C_<84> Fullerences: results for C_2, D_2 and D_2 h Isomers"J. Mol. Struct. (THEOCHEM). (in press). (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] S. Kondo, T. Tokuhashi, S. Minamino, and M. Aoyagi: "Ab Initio MO Study of Isomerization Reaction from c-OSiH_2O to t-OSiHOH"J. Mol. Struct. (THEOCHEM). (in press). (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] T. Ikegami, S. Iwata: "Intracluster Reaction Dynamics of ArィイD24ィエD2ィイD1+ィエD1."Ed.by Fueno, Transition State Theory. (in press). (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] N. Watanabe, H. Hayashi, Y. Udagawa, S. Ten-no, S. Iwata: "Static structure factor and electron correlation effects studied by inelastic x-ray scattering spectroscopy"J. Chem. Phys.. 108. 4545-4553 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] C.-G. Zhan, S. Iwata: "Ab inito MO and density functional studies on the vibrational spectra of 1,4-benzoquinone, and its anion and dianion."Chem. Phys.. 230. 45-46 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] S. Hirata, S. Iwata: "Density functional crystal orbital study on the normal vibrations and phonon dispersion curves of all-trans polyethylene"J. Chem. Phys.. 108. 7901-7908 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A. Fiedler, S. Iwata: "Variety of [Fe, N, O] isomers. A theoretical study"J. Phys. Chem.. 102. 3618-3624 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] H. Watanabe, S. Iwata: "Theoretical assignment of the photo-dissociation excitation spectra of the MgィイD1+ィエD1 ion complexes with water clusters : Multi-reference Cl studies"J. Chem. Phys.. 108. 10078-10083 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] T. Tsurusawa, S. Iwata: "Dipole-bound and interior electrons in water dimer and trimer anions : ab initio MO studies"Chem. Phys. Letters. 287. 553-562 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] S. Hirata, S. Iwata: "Analytical second derivatives in ab initio Hartree-Fock crystal orbital theory of polymers"J. Molec. Structure (THEOCHEM). 451. 121-134 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] P. Bandyopadhyay, S. Ten-no, S. Iwata: "Ab initio Monte Carlo simulation using multicanonical algorithm : temperature dependence of the average structure of water dimer"Molec. Phys.. (in press). (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] F.R. Ornellas, S. Iwata: "A theoretical study of the electronic structure and spectroscopic properties of the low-lying electronic states of the molecule AlSi"Chem. Phys.. 232. 95-110 (2998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] S. Hirata, S. Iwata: "Analytical energy gradients in second-order Moller-Plesset perturbation theory for extended systems"J. Chem. Phys.. 451. 121-134 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] S. Hirata, S. Iwata: "Ab inito Hartree-Fock and Density Functional Studies on the Structures and Vibrations of an Infinite Hydrogen Fluoride Polymer"J. Phys. Chem.. 102. 8426-8436 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] M.V. Vener, S. Iwata: "Model study of H-bonded ROH...(NHィイD23ィエD2)ィイD25ィエD2 clusters : a search for possible ground state proton transfer species"Chem. Phys. Letters. 292. 87-91 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] S. Ten-no, S. Iwata, S. Pal, D. Mukherjee: "Generalization of the coupled-cluster response theory to multireference expansion spaces : an application of the coupled-sluster singles and doubles effective Hamiltonian"Theor. Chem. Accounts. (submitted). (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] T. Suzuki, T. Ikegami, M. Fujii and S. Iwata: "Theoretical studies of internal methyl rotations in m-xylene : Comparison of Frank-Condon factors with the experimental spectra"J. Molec. Struc. (THEOCHEM). (in press). (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] N. Watanabe, H. Hayashi, Y. Udagawa, S. Ten-no and S. Iwata: "Static structure factor and electron correlation effects studied by inelastic x-ray scattering spectroscopy"J. Chem. Phys.. 108. 4545-4553 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] Y. Imamura, S. Ten-no and Y. Tanimura: "Ab initio MO studies on electronic states of DCNQI molecules"J. Phys .Chem. B.. 103. 266-270 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] Y. Imamura, S. Ten-no, K. Yonemitsu, Y. Tanimura: "Theoretical studies of internal methyl rotations in m-xylene : Comparison of Frank-Condon factors with the experimental spectra"Chem. Phys. Lett.. 298. 15-20 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] T. Suzuki, H. Katayanagi, S. Nanbu, and M. Aoyagi: "Nonadiabatic Bending Dissociation in 16 Valence Electron System OCS"J. Chem. Phys.. 109. 5778 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] S. I. Gheyas, T. Uris, S. Hirano, H. Watanabe, S. Iwata, M. Aoyagi, M. Nishino and H. Ogawa: "Chemisorption of Deuterium on an Ultrathin Ge Film Deposited over Si(100)-2xl : Existence of a Dideuteride Phase"Phys. Rev. B.. 58. 9949-9954 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] T. Nishikawa, T. Kinoshita, S. Nanbu, and M. Aoyagi: "A Theoretical Study on Vibrational Spectra of CィイD284ィエD2 Fullerences : results for CィイD22ィエD2, DィイD22ィエD2 and DィイD22ィエD2h Isomers"J. Mol. Struct. (THEOCHEM). (in press). (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] S. Kondo, T. Tokuhashi, S. Minamino, and M. Aoyagi: "Ab initio MO study of Isomerization Reaction from c-OSiHOィイD22ィエD2 to t-OSiHOH"J. Mol. Struct. (THEOCHEM). (in press). (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] N.Watanabe,H.Hayashi,Y.Udagawa,S.Ten-no,S.Iwata: "Static structure factor and electron correlation effects studied by inelastic x-ray scattering spectroscopy" J.Chem.Phys. 108. 4545-4553 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] C-G.Zhan,S.Iwata: "Ab initio MO and density functional studies on the vibrational spectra of 1,4-benzoquinone,and its anion and dianion" Chem.Phys. 230. 45-56 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] S.Hirata,S.Iwata: "Density functional crystal orbital study on the normal vibrations and phonon dispersion curves of all-trans polyethylene" J.Chem.Phys. 108. 7901-7908 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] A.Fiedler,S.Iwata: "Variety of[Fe,N,O]isomers.A theoretical study" J.Phys.Chem.102. 3618-3624 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] H.Watanabe,S.Iwata: "Theoretical assignment of the photo-dissociation excitation spectra of the Mg ion complexes with water clusters:Multi-reference Cl studies" J.Chem.Phys. 108. 10078-10083 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] T.Tsurusawa,S.Iwata: "Dipole-bound and interior electrons in water dimer and trimer anions:ab initio MO studies" Chem.Phys.Letters. 287. 553-562 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] T.Ikegami,and S.Iwata: "Intracluster Reaction Dynamics of Ar^+." Ed.by Fueno,Transition State Theory. (in press). (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] S.Hirata,and S.Iwata: "Analytical second derivatives in ab initio Hartree-Fock crystal orbital theory of polymers" J.Molec.Structure(THEOCHEM). 451. 121-134 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] P.Bandyopadhyay,S.Ten-no,and S.Iwata: "Ab initio Monte Carlo simulation using multicanonical algorithm:temperature dependence of the average structure of water dimer" Molec.Phys.96. 349-358 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] F.R.Omellas,S.Iwata: "A theoretical study of the electronic structure and spectroscopic properties of the low-lying electronic states of the molecule AlSi" Phys.Chem.232. 95-110 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] S.Hirata,S.Iwata: "Analytical energby gradients in second-order Moller-Plesset perturbation theory for extended systems" J.Chem.Phys. 109. 4147-4155 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] S.Hirata,S.Iwata: "Ab initio Hartree-Fock and Density Functional Studies on the Structures and Vibrations of an Infinite Hydrogen Fluoride Polymer" J.Phys.Chem.102. 8426-8436 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] M.V.Vener,S.Iwata: "Model study of H-bonded ROH...(NH_3)_5 clusters:a search for possible ground state proton transfer species" Chem.Phys.Letters. 292. 87-91 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] S.Ten-no,S.Iwata,S.Pal,D.Mukherjee: "Generalization of the coupled-cluster response theory to multireference expansion spaces:an application of the coupled-sluster singles and doubles effective Hamiltonian" Theor.Chem.Acc.(in press). (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] T.Suzuki,T.Ikegami,M.Fujii and S.Iwata: "Theoretical studies of internal methyl rotations in m-xylene:Comparison of Franck-Condon factors with the experimental spectra" J.Molec.Struc.(THEOCHEM). (in press). (1999)

    • Related Report
      1998 Annual Research Report
  • [Publications] N.Watanabe,H.Hayashi,Y.Udagawa,S.Ten-no,and S.Iwata: "Static structure factor and electron correlation effects studied by inelastic x-ray scattering spectroscopy" J.Chem.Phys. 108. 4545-4553 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] Y.Imamura,S.Ten-no and Y.Tanimura: "Ab initio MO studies on electronic states of DCNQI molecules" J.Phys.Chem.B. 103. 266-270 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] Y.Imamura,S.Ten-no,K.Yonemitsu,Y.Tanimura: "Theoretical studies of internal methyl rotations in m-xylene:Comparison of Franck-Condon factors with the experimental spectra" Chem.Phys.Lett.298. 15-20 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] T.Suzuki,H.Katayanagi,S.Nanbu,and M.Aoyagi: "Nonadiabatic Bending Dissociation in 16 Valence Electron System OCS" J.Chem.Phys. 109. 5778 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] S.I.Gheyas,T.Uris,S.Hirano,H.Watanabe,S.Iwata,M.Aoyagi,M.Nishino and H.Ogawa: "Chemisorption of Deuterium on an Ultrathin Ge Film Deposited over Si(100)-2x1:Existence of a Dideuteride Phase" Phys.Rev.B.58. 9949-9954 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] T.Nishikawa,T.Kinoshita,S.Nanbu,and M.Aoyagi: "A Theoretical Study on Vibrational Spectra of C_<84> Fullerences:results for C_2,D_2 and D_2h Isomers" J.Mol.Struct.(THEOCHEM). (in press). (1999)

    • Related Report
      1998 Annual Research Report
  • [Publications] S.Kondo,T.Tokuhashi,S.Minamino,and M.Aoyagi: "Ab Initio MO Study of Isomerization Reaction from c-OSiH_2O to t-OSiHOH" J.Mol.Struct.(THEOCHEM). (in press). (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] C.-G.ZHAN and S.IWATA: "Theoretical prediction of the ^<31>P NMR chemical shift of the hexa-coordinate phosphorus intermediate for the phosphoryl ester exchange and N→O migration reactions of dimethyloxyphosphoryl-threonin" Chem.Letters. 3-4 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] H.WATANABE and S.IWATA: "Molecular orbital studies of the structures and reactions of a singly charged calcium ion with water clusters. Ca^+(H_2O)_n" J.Phys.Chem.A101. 487-496 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] C.-G.ZHAN and S.IWATA: "Ab initio studies on the structures,vertical electron detachment energies and fragmentation energies of C_nB^- clusters" J.Chem.Phys.A101. 591-596 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] X.ZHAO, H.IMAHORI, C.-G.ZHAN, Y.SAKATA, S.IWATA: "Resonance Raman and FTIR spectra of isotope-labeled reduced 1,4-benzoquinone and its protonated forms in solution" J.Phys.Chem.A101. 591-596 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] Y.M.LI and S.IWATA: "Theoretical studies of cyclic isomers of HNO_x(x=2-6)" Bull.Chem.Soc.Jpn,. 70. 79-88 (1997)

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      1997 Annual Research Report
  • [Publications] F.R.ORNLLAS, L.T.UENO and S.IWATA: "Diazasilene (SiNN): Is there a conflict between experiment and theory?" J.Phys.Chem.106. 151-157 (1997)

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      1997 Annual Research Report
  • [Publications] J.HRUSAK and S.IWATA: "The vibrational spectrum of H_2O_2^+ radical cation : An illustration of symmetry" J.Chem.Phys.106. 4877-4888 (1997)

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      1997 Annual Research Report
  • [Publications] J.HRUSAK, S.TEN-NO and S.IWATA: "Quadratic Configuration Interaction versus Coupled Cluster Theory : Importance of Orbital Relaxation Phenomena in CuH and CuF" J.Phys.Chem.106. 7185-7192 (1997)

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      1997 Annual Research Report
  • [Publications] J.HRUSAK, D.SCHRODER, H.SCHWARZ and S.IWATA: "Comparative ab initio and hybrid DFT studies relevant to an experimental investigation of neutral and cationic [Si,P,H_2] isomers" Bull.Chem.Soc.Jpn.70. 777-787 (1997)

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      1997 Annual Research Report
  • [Publications] J.HRUSAK, D.SCHRODER and S.IWATA: "The ground state (^1A_1) and the lowest (^3B_2) of the phenyl C_6H_5^+ forms in solution" J.Phys.Chem.106. 7541-7549 (1997)

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      1997 Annual Research Report
  • [Publications] J.K.PARK and S.IWATA: "Ab initio study of photchemical reactions of ammonia dimer systemsmode-mode coupling in liquid molecules" J.Phys.Chem. A101. 3613-3618 (1997)

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      1997 Annual Research Report
  • [Publications] T.TSUKUDA, M.SAEKI, S.IWATA and T.NAGATA: "Reaction of negatively-charged clusters of carbon dioxide with CH_3I : Formation of novel molecular anion CH_3CO_2I" J.Phys.Chem. A101. 5103-5110 (1997)

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      1997 Annual Research Report
  • [Publications] Y.M.LI and S.IWATA: "Theoretical study of cyclic radicals NO_x(x=2-6)" Chem.Phys.219. 209-219 (1997)

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      1997 Annual Research Report
  • [Publications] Y.M.LI and S.IWATA: "Potential energy surfaces of the ground and low-lying states of HCCS and NCS : CASSCF,MRCI and CCSD(T) studies" Chem.Phys.Letters. 273. 91-97 (1997)

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      1997 Annual Research Report
  • [Publications] Reiko Kishi, Suehiro Iwata, Atsushi Nakajima and Koji Kaya: "Geometric and electronic structures of silicon-sodium binary clusters. I.Ionization energy of Si_nNa_m" J.Chem.Phys.170. 3056-3070 (1997)

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      1997 Annual Research Report
  • [Publications] M.GOMEI, R.KISHI, A.NAKAJIMA, S.IWATA and K.KAYA: "Ab initio MO studies of neutral and anionic SiC_n clusters (n=2-5)" J.Chem.Phys.107. 10051-10061 (1997)

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      1997 Annual Research Report
  • [Publications] W.N.WANG, K.N.FAN and S.IWATA: "Ab initio MO studies of Si_4NO^+ cluster" Chem.Phys.Letters. 273. 337-344 (1997)

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      1997 Annual Research Report
  • [Publications] F.ORNELLAS and S.IWATA: "Ab initio study of the isomers : HNNSi,HSiNN,and HNSiN" Bull.Chem.Soc.Jpn. 70. 2057-2062 (1997)

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      1997 Annual Research Report
  • [Publications] H.WATANABE, T.ASADA and S.IWATA: "Theoretical prediction of inttracluster reactions of B^+(H_2O)_2 and B^+(H_2O)_3 : Hybrid procedure of ab initio MO calculations and Monte Carlo samplings." Bull.Chem.Soc.Jpn,. 70. 2619-2629 (1997)

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      1997 Annual Research Report
  • [Publications] F.R.ORNELLAS and S.IWATA: "A theoretical study of the electronic structure and spectroscopic properties of the low-lying electronic states of the molecule SiB" J.Phys.Chem.107. 6782-6794 (1997)

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      1997 Annual Research Report
  • [Publications] S.KRISHNMURTY, R.K.ROY, R.VERTRIVEL, S.IWATA, S.PAL: "Local hard-soft acid base principle : a critical study" J.Chem.Phys.101. 7253-7257 (1997)

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      1997 Annual Research Report
  • [Publications] C.-G.ZHAN and S.WATA: "Ab initio studies on the structures,vertical electron detachment energies and stabilities of C_nP^-" J.Chem.Phys.107. 7323-7330 (1997)

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      1997 Annual Research Report
  • [Publications] A.FIEDLER and S.IWATA: "Density functional crystal orbital study on the normal vibrations of polyacetylenes and polymethyineimine" J.Chem.Phys.107. 10075-10084 (1997)

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      1997 Annual Research Report
  • [Publications] M.SAEKI L.i ZHU, T.TSUKUDA, S.IWATA, and T.NAGATA: "Photoabsorption and photofragmentation studies of acetyloxy iodide anion CH_3CO_2I^-" Chem.Phys.Letters. 280. 348-352 (1997)

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      1997 Annual Research Report
  • [Publications] T.KODAMA, K.MOGI, M.AOYAGI, and T.KATO: "ESR Measurments of C_<60> anion crystals" Mol.Phys.Report.18. 121 (1997)

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      1997 Annual Research Report
  • [Publications] S.KONDO, K.TOKUHASHI, and M.AOYAGI: "Ab Initio Energetic Calculations of Elementary Reactions Relevant to Low-Temperature Silane Oxidation" J.Phys.Chem.A101. 6015-6022 (1997)

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      1997 Annual Research Report
  • [Publications] S.NANBU, S.MINAMINO, and M.AOYAGI: "Theoretical Study of the Potential Energy Surfaces and Dynamics of CaNC/CaCN" J.Chem.Phys.106. 8073-8083 (1997)

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      1997 Annual Research Report
  • [Publications] R.KISHI, H.KAWAMATA, Y.I NEGISHI, S.IWATA, A.NAKAJIMA, K.KAYA: "Geometric and electronic structures of silicon-sodium binary clusters.II. Photoelectron spectroscopy of Si_nNa_m^- cluster anions" J.Chem.Phys.107. 10029-10043 (1997)

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      1997 Annual Research Report
  • [Publications] A.FIEDLER and S.IWATA: "Portrait of diatomic FeN.A theoretical study" Chem.Phys.Letters. 271. 143-151 (1997)

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      1997 Annual Research Report

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Published: 1997-04-01   Modified: 2016-04-21  

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