Many Electron Theory for Molecular System

分子系统多电子理论

• 批准号: 04243102
• 负责人: NAKATSUJI Hiroshi
• 金额: $ 41.47万
• 依托单位: Kyoto University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research on Priority Areas
• 财政年份: 1992
• 资助国家: 日本
• 起止时间: 1992 至 1995
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-04243102/
• 关键词: Quantum Chemistry; Chemical Reaction; Excited state; Catalytic Reaction; SAC; SAC-CI method; MRMP method; Metal Cluster; Metal Complex; 電子状態理論; 多電子理論; 電子相関; 励起分子; エネルギー微分法; 金属錯体反応; 光解離反応; ポテンシャルエネルギー面; 摂動論; 触媒作用; ab initio MO; ポテンシャルエネ

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

Hiroshi Nakatsuji：研究了分子激发态的电子结构和化学反应，金属表面和金属氧化物上的催化反应，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，镍羰基配合物和高锰酸根离子的光致碎裂反应，CO在Pt表面的光刺激脱附，卤素在碱金属表面化学吸附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。Suehiro岩田：为大规模从头计算发展了有效的电子排斥积分计算方法。研究了Ar_n^+团簇的几何稳定性和电子光谱的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：潜力 ...更多信息 用MRMP方法研究了分子的能量面、激发态和准简并体系。提出了CASVB方法。研究了从乙烯到十戊烯的多烯分子的垂直激发态和绝热激发态，探讨了视黄醛的光吸收机理。Kiyosi Tanaka：将MRCPA方法安装在ALCHEMY程序系统中，研究了F2和FH的势能曲线。用从头算方法研究了超导材料的电子结构。研究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电子体系的双核金属配合物Pt（0）-Pt（0）和Pd（0）-Pd（0），以及9电子体系的双核金属配合物Pt（I）-Pt（I）和Pd（I）-Pd（I）。阐明了价态与金属键的关系。研究了这些金属配合物与烯烃、乙炔、二硅烯和π-烯丙基等有机分子的相互作用，并从理论上探讨了这些金属配合物的催化活性。Yoshihiro Osamura：将包含电子关联的变分波函数能量导数方法应用于分子激发态化学反应。少

项目成果

H.Nakatsuji: "Excited and Ionized States of Free Base Porphin Studied by the Symmetry Adapted Cluster-Configuration Interaction (SAC-CI) Method" J.Chem.Phys.104. 2321-2329 (1996)

H.Nakatsuji：“通过对称适应簇构型相互作用 (SAC-CI) 方法研究游离碱卟啉的激发态和电离态”J.Chem.Phys.104。

H.Nakatsuji: "Relativistic Study of Nuclear Magnetic Shielding Constants : Hydrogen Halides" Chem.Phys.Lett.254. 170-178 (1996)

H.Nakatsuji：“核磁屏蔽常数的相对论研究：卤化氢”Chem.Phys.Lett.254。

H.Nakatsuji: "Theoretical Study on the Excitation Spectrum and the Photofragmentation Reaction of Ni(CO)_4" Journal of Chemical Physics. 103(16). 6993-6998 (1995)

H.Nakatsuji：“Ni(CO)_4的激发光谱和光碎裂反应的理论研究”化学物理杂志。

Y.Fukunishi,H.Nakatsuji: "Cluster Model Study on GaAs Epitaxial Crystal Growth by As_2 Molecular Beam. I.As_2 Adsorption on GaAs Surface" Surf.Sci.291. 271-280 (1993)

Y.Fukunishi,H.Nakatsuji：“As_2 分子束 GaAs 外延晶体生长的簇模型研究。I.As_2 在 GaAs 表面的吸附”Surf.Sci.291。

H.Nakatsuji,T.Higashioji,M.Sugimoto: "Theoretical Study of Metal NMR Chemical Shifts.Selenium Compounds" Bull.Chem.Soc.Jap.66. 3235-3240 (1993)

H.Nakatsuji、T.Higashioji、M.Sugimoto：“金属 NMR 化学位移的理论研究。硒化合物”Bull.Chem.Soc.Jap.66。