Many Electron Theory for Molecular System

点击翻译按钮获取中文摘要

Hiroshi Nakatsuji : The electronic structures and chemical reactions in the molecular excited states, catalytic reactions on metal surface and metal oxiside, magnetic property of molecules including metal and heavy atom are investigated. theoretical studies on the excited and ionized states of titanium tetrahalides, chromium complexes and porphyrin compounds, photofragmentation reactions of nickel carbonyl complex and permanganate ion, photostimulated desorption of CO from Pt surface, chemiluminescence and electron emission in halogen chemisorption on alkari metal surface, partial oxidation reaction of ethylene on Ag surface are performed. Suehiro Iwata : Efficient evaluation method of electronrepulsion integral is developed for the large scale ab initio calculation. The geometrical stability and the n-dependence of the electronic spectra of Ar_n^+ cluster is investigated. The structure and reactivity of M (H_2O)_n, M^+(H_2O)_n, and M^-(H_2O)_n are studied. Kimihiko Hirao : The potenti … More al energy surface, molecular excited state and quasi-degenerate system are investigated by the MRMP method. The CASVB method is proposed. The vertical and adiabatic excited states of polyene from ethene to decapentene are examined and the photoabsorption mechanism of retinal is investigated. Kiyosi Tanaka : The MRCPA method is installed in ALCHEMY program system and the potential energy curves of F2 and FH are studied. The electronic structure of superconducter material is studied by the ab initio method. Sigeyosi Sakaki : Geometry, coordination ability, electronic structure and catalytic activity of poly-nuclear metal complexes are investigated. Binuclear metal complexes of 10 electron system, Pt (0) -Pt (0) and Pd (0) -Pd (0), and those of 9 electron system, Pt (I) -Pt (I) and Pd (I) -Pd (I), are systematically investigated. The relationship between the valence and the metal bond is clarified. The interaction between these metal complexes and the organic molecules such as olefin, acetylene, disilene and pi-allyl is investigated and the catalytic activity of these metal commplexes is investigated theoretically. Yoshihiro Osamura : Analytical energy derivative method for variational wavefunction including electron correlation is applied to the chemical reactions in the molecular excited states. Less