Many Electron Theory for Molecular System

Hiroshi Nakatsuji：研究了分子激发态下的电子结构和化学反应，金属表面和金属氧化物的催化反应，包括金属和重原子在内的分子的磁性。对四卤化钛、铬配合物和卟啉化合物的激发态和电离态、羰基镍配合物与高锰酸盐离子的光碎裂反应、CO在Pt表面的光激解吸、碱金属表面卤素化学吸附中的化学发光和电子发射、乙烯在Ag表面的部分氧化反应进行了理论研究。岩田Suehiro Iwata：针对大规模从头计算，提出了一种有效的电子斥力积分计算方法。研究了Ar_n^+簇的几何稳定性和电子谱的n依赖性。研究了M (H_2O) n、M^+(H_2O) n和M^-(H_2O) n的结构和反应性。Kimihiko Hirao：用MRMP方法研究了多能面、分子激发态和准简并系统。提出了CASVB方法。研究了多烯从乙烯到十戊烯的垂直激发态和绝热激发态，探讨了视网膜的光吸收机制。Kiyosi Tanaka：在ALCHEMY程序系统中安装了MRCPA方法，研究了F2和FH的势能曲线。用从头算方法研究了超导体材料的电子结构。研究了多核金属配合物的几何结构、配位能力、电子结构和催化活性。系统地研究了10电子体系Pt (0) -Pt(0)和Pd (0) -Pd(0)的双核配合物，以及9电子体系Pt (I) -Pt (I)和Pd (I) -Pd (I)的双核配合物。澄清了价态与金属键之间的关系。研究了这些金属配合物与烯烃、乙炔、二烯和烯丙基等有机分子的相互作用，并从理论上考察了这些金属配合物的催化活性。Yoshihiro Osamura：将包含电子相关的变分波函数的解析能量导数方法应用于分子激发态的化学反应。少

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