Construction and development of the future field of theoretical chemistry

点击翻译按钮获取中文摘要

(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