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The Development of a Common and High-Speed Method of Computing Various Kind of Molecular Integrals and Theoretical Study of Iron Porphyrins

通用、高速计算各类分子积分方法的发展及铁卟啉的理论研究

基本信息

批准号：
01540397
负责人：
OBARA Shigeru
金额：
$ 0.9万
依托单位：
Kyoto University
依托单位国家：
日本
项目类别：
Grant-in-Aid for General Scientific Research (C)
财政年份：
1989
资助国家：
日本
起止时间：
1989 至 1990
项目状态：
已结题

项目摘要

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 high-speed computational method of evaluating two-electron integrals, as well as one-electron 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 twenty-eight 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.

在目前的研究中，发展了两种新的方法，这是必不可少的大分子系统，如铁卟啉的分子结构和化学反应的理论研究：一个是一个高速计算方法的计算两个电子的积分，以及单电子积分，以及它们的衍生物相对于原子坐标。另一种是寻找含环分子最佳结构的有效而稳定的方法，任何一种分子积分都可由一个满足递推关系的基本积分约化。这样，任何类型的分子积分都可以用递归形式表示，从而可以进行递归计算，这是众所周知的最有效的计算方法之一。计算结果表明，该方法可矢量化，计算速度提高了28倍，避免了通常方法中只优化内坐标的环部分会发生灾难性的变形，以及只采用笛卡尔坐标的方法效率低下的缺点.该方法可以稳定有效地优化环氧乙烷和吡啶的结构，并通过优化游离碱卟啉的结构证实了其有效性。