Grant-in-Aid for Specially Promoted Research
|Allocation Type||Single-year Grants|
|Research Institution||KYOTO UNIVERSITY|
NAKATSUJI Hiroshi Kyoto University, Graduate School of Engineering, Professor, 工学研究科, 教授 (90026211)
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
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)
|Keywords||exact 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|
(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
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