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MCD spectra of biological molecules and functional molecules: theoretical study

Research Project

Project/Area Number 13650883
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field 工業物理化学
Research InstitutionKYOTO UNIVERSITY

Principal Investigator

EHARA Masahiro  Kyoto University, Graduate School of Engineering, Associate Professor, 工学研究科, 助教授 (80260149)

Project Period (FY) 2001 – 2002
Project Status Completed (Fiscal Year 2002)
Budget Amount *help
¥3,600,000 (Direct Cost: ¥3,600,000)
Fiscal Year 2002: ¥1,400,000 (Direct Cost: ¥1,400,000)
Fiscal Year 2001: ¥2,200,000 (Direct Cost: ¥2,200,000)
KeywordsExcited states / MCD spectra / SAC-Cl method / Aromatic compounds / Relativistic effect / Ionized states / Excited-state dynamics / Finite perturbation method
Research Abstract

(1) Excited states of aromatic compounds
Accurate theoretical spectroscopy has been performed for the excited, ionized, and electron-attached states of aromatic compounds. SAC-CI method reproduced the fine details of the experimental spectra and proposed very reliable and accurate assignments for the thiophene, pyridine, p-benzoquinone, and aniline etc.
(2) MCD theory based on the finite perturbation method
MCD spectra have been theoretically studied on the basis of the sum-over-state method. In the present study, MCD theory has been formulated by the finite perturbation method. GUHF-SECI (generalized unrestricted Hartree-Fock-singly excited configuration interaction) method was adopted for calculating the MCD A and B values with the relativistic Hamiltonian.
(3) Relativistic effect in the MCD spectra
The GUHF-SECI method has been applied to the MCD spectra of CH3X (X=F, Cl, Br, I) and the relativistic effect has been evaluated. The relativistic effect was found to be essential and the trend can be reproduced only by including the relativistic effect.
(4) Representative excitation spectra originating s-conjugation of polysilane compounds
Polysilane compounds shows unusual optical properties since they have s-conjugation. Representative excitation spectra of carbotetrasilane originating the conformation of the Si-Si bond have been quantitatively reproduced.
(5) Molecular structure and dynamics in the excited states
Stable geometry optimization method calculating analytical energy gradients of SAC-Cl has been developed and applied to some interesting system. Accurate theoretical spectroscopy have been exploited using the SAC-C1 general-R method.

Report

(3 results)
  • 2002 Annual Research Report   Final Research Report Summary
  • 2001 Annual Research Report
  • Research Products

    (56 results)

All Other

All Publications (56 results)

  • [Publications] J.Wan, M.Hada, M.Ehara, 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(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] J.Wan, M.Hada, M.Ehara, 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(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] A.K.Das, M.Ehara, 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(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] M.Ehara, M.Ishida, 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(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] M.Ishida, K.Toyota, M.Ehara, 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(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] M.Ishida, K.Toyota, M.Ehara, 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(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] M.Ishida, M.Ehara, 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 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] P.Tomasello, M.Ehara, H.Nakatsuji: "Electronic excitation spectra of Cl_2O, ClOOCl, and F_2O : 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
      2002 Final Research Report Summary
  • [Publications] A.K.Das, M.Ehara, H.Nakatsuji: "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
      2002 Final Research Report Summary
  • [Publications] Y.Honda, M.Hada, M.Ehara, H.Nakatsuji, J.Downing, 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(和文)」より
    • Related Report
      2002 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(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] Y.Honda, M.Hada, M.Ehara, 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(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] M.Ehara, M.Ishida, H.Nakatsuji: "Fine theoretical study using SAC-CI general-R method : outer-and inner-valence ionization spectra of CS_2 and OCS"J.Chem.Phys.. 117. 3248-3255 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] H.A.Forgarty et al.: "Peralkylated Tetrasilanes : Conformational Dependence of the Photoelectron Spectrum"J.Phys.Chem.. A106. 3269-2373 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] Y.Honda, M.Hada, M.Ehara, H.Nakatsuji: "Excited and ionized states of aniline : SAC-CI theoretical study"J.Chem.Phys.. 117. 2045-2052 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] K.Toyota, M.Ishida, M.Ehara, M.J.Frisch, H.Nakatsuji: "Singularity-free analytical energy gradients for the SAC/SAC-CI method : Coupled perturbed minimum orbital-deformation (CPMOD) approach"Chem.Phys.Lett.. 367. 219-225 (2003)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] M.Ehara, S.Yasuda, H.Nakatsuji: "Outer-and inner-valence ionization spectra of N_2O and HN_3 : SAC-CI study"Z.Phys.Chem.. 217. 161-176 (2003)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] P.Tomasello, M.Ehara, H.Nakatsuji: "Theoretical investigation on the valence ionization spectra of Cl_2O, ClOOCl, and F_2O by correlation-based configuration interaction methods"J.Chem.Phys.. 118. 5811-5820 (2003)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2002 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
      2002 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
      2002 Final Research Report Summary
  • [Publications] A. K. Das, M. Ehara, and H. Nakatsuji: "Excited states of Ne isoelec tronic 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
      2002 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
      2002 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
      2002 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"Chem. Phys. Lett.. 350. 351-35* (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 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. 1934-1942 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] P. Tomasello, M. Ehara, and H. Nakatsuji: "Electronic excitation spectra of Cl_2O, ClOOCl, 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
      2002 Final Research Report Summary
  • [Publications] A. K. Das, M. Ehara, and H. Nakatsuji: "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(欧文)」より
    • Related Report
      2002 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. 219-223 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 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
      2002 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.. A 106. 3838-3849 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] M. Ehara, M. Ishida, and H. Nakatsuji: "Fine theoretical spectroscopy using SAC-CI general-R method: outer- and inner-valence ionization spectra of CS_2 and OCS"J. Chem. Phys.. 117. 3248-3255 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] H. A. Forgarty, H. Tsuji, D. E. David, C.H. Ottosson, M. Ehara, H. Nakatsuji, K. Tamao, J. Michl: "Peralkylated Tetrasilanes: Conformational Dependence of the Photoelectron Spectrum"J. Phys. Chem.. A106. 2369-2373 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] Y. Honda, M. Hada, M. Ehara, and H. Nakatsuji: "Excited and ionized states of aniline: Symmetry adapted cluster configuration interaction theoretical study"J. Chem. Phys.. 117. 2045-2052 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] K. Toyota, M. Ishida, M. Ehara, M. J. Frisch, H. Nakatsuji: "Singularity-free analytical energy gradients for the SAC/SAC-CI method: Coupled perturbed minimum orbital-deformation (CPMOD) approach"Chem. Phys. Lett.. 367. 730-736 (2003)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] M. Ehara, S. Yasuda, and H. Nakatsuji: "Outer- and inner-valence ionization spectra of N_2O and HN_3: SAC-CI study"Z. Phys. Chem.. 217. 161-176 (2003)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] P. Tomasello, M. Ehara, and H. Nakatsuji,: "Theoretical investigation on the valence ionization spectra of Cl_2O, ClOOCl, and F_2O by correlation-based configuration interaction methods"J. Chem. Phys.. 118. 5811-5820 (2003)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 Final Research Report Summary
  • [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
      2002 Annual Research Report
  • [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)

    • Related Report
      2002 Annual Research Report
  • [Publications] Y.Honda: "Relativistic effects on magnetic circular dichroism studied by GUHF/SECI method"Chem. Phys. Lett.. 355. 219-225 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] K.Toyota: "Elimination of singularities in molecular orbital derivatives : Minimum orbital-deformation(MOD)method"Chem. Phys. Lett.. 356. 1-6 (2002)

    • Related Report
      2002 Annual Research Report
  • [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)

    • Related Report
      2002 Annual Research Report
  • [Publications] Y.Honda: "Excited and ionized states of aniline: SAC-Cl theoretical study"J. Chem. Phys.. 117. 2045-2052 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] M.Ehara: "Fine theoretical spectroscopy using SAC-CI general-R method : outer-and inner-valence ionization spectra of CS_2 and OCS"J. Chem. Phys.. 117. 3248-3255 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] H.A.Forgarty: "Peralkylated Tetrasilanes : Conformational Dependence of the Photoelectron Spectrum"J. Phys. Chem.. A106. 3269-2373 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] M.Ehara: "Outer-and inner-valence ionization spectra of N_2O and HN_3 : SAC-CI study"Z. Phys. Chem.. 217. 161-176 (2003)

    • Related Report
      2002 Annual Research Report
  • [Publications] P.Tomasello: "Valence ionization spectra of Cl_2O and F_2O : a SAC-CI study"J. Chem. Phys.. (in press). (2003)

    • Related Report
      2002 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] 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.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] 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 States 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

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Published: 2001-04-01   Modified: 2016-04-21  

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