The Development of a Common and HighSpeed Method of Computing Various Kind of Molecular Integrals and Theoretical Study of Iron Porphyrins
Project/Area Number  01540397 
Research Category 
GrantinAid for Scientific Research (C).

Research Field 
構造化学

Research Institution  Kyoto University 
Principal Investigator 
OBARA Shigeru Kyoto University, Chemistry, Assistant, 理学部, 助手 (80160935)

Project Fiscal Year 
1989 – 1990

Project Status 
Completed(Fiscal Year 1990)

Budget Amount *help 
¥1,400,000 (Direct Cost : ¥1,400,000)
Fiscal Year 1990 : ¥500,000 (Direct Cost : ¥500,000)
Fiscal Year 1989 : ¥900,000 (Direct Cost : ¥900,000)

Keywords  Molecular Integral / Highspeed Computation / Geometry Optimization / Energy Derivatives / 分子積分 / 高速計算 / 分子構造最適化 / エネルギ微分 / 分子軌道計算 / 分子積分計算法 
Research Abstract 
In the present research, two new methods are developed, which are essentially necessary for the theoretical studies of molecular structures and chemical reactions of large molecular systems such as iron porphyrins : one is a highspeed computational method of evaluating twoelectron integrals, as well as oneelectron intregrals, and their derivatives with respect to atomic coordinates. The other is an efficient and stable method of searching for optimum structures of molecules containing cyclic parts. Any kind of molecular integrals are found to be reducible from an integral termed basic integral which satisfies recurrence relations. Then, any kind of molecular integrals can be expressed in recursive forms, so that one can carry out the recursive computation which is well known as one of the most efficient computational methods. The computations are found to be vectorizable and result in a twentyeight times faster evaluation of electron repulsion integrals for cyclohexane. The new method of searching for optimum structures aviods the difficulties in the usually used methods ; disastrous deformations occurring at cyclic parts in the method optimizing only the internal coordinates, and inefficiency in the method employing only the Cartesian coordinates. The method is found to result in optimum structures of ethylene oxide and pyridine stably and effeciently, and its usefulness is confirmed by optimizing the structure of a free base porphine. 本研究を通して、金属ポルフィリン等の大型分子系の理論研究に必要な基本的方法の内重要なものを用意できた。これらの方法は、金属の種々のスピン状態(高スピン、低スピン、あるいは、中間スピン)と分子構造の関係、分子振動と第五第六配位子の種類の影響、あるいは、反応性の解釈や予想等に役立つと考えられる。

Report
(4results)
Research Output
(7results)