最大重迭对称性分子轨道和分子几何参数计算  

Maximum overlap symmetry molecular orbital calculation under AM1 approximation

作　　者：叶世勇[1] 湛昌国[2] 

机构地区：[1]安徽师范大学化学与材料科学学院,安徽芜湖241000 [2]华中师范大学化学系,湖北武汉430070

出　　处：《计算机与应用化学》2003年第3期302-304,共3页Computers and Applied Chemistry

基　　金：安徽教育厅基金(2002kj119)

摘　　要：建立了AM1级别的最大重迭对称性分子轨道计算方案(MOSMO)。采用通常的半经验分子轨道方法AM1级别中完全相同的参数,计算了各种分子的几何参数等。所得计算结果与实验值及HF/6-31G*从头算方法计算结果相符,说明提出的计算方案是可行的。同时,由于提出的计算方案过程简单,更易推广使用到从头算方法难以解决的大分子体系和超分子体系的结构和性质研究。A basic calculation procedure for the MOSMO method under AMI approximation is presented in this paper and performed by using the same parameter as those used in the ordinary AMI method. The calculated results are close to those obtained by use of ab initio HF/6 -31G * methods calculation and experimental data, illustrating that presented procedure is reasonable. Due to its simplicity, the presented calculation procedure may be feasible even in very large molecular systems.

关 键 词：AML 最大重迭对称性分子轨道 几何参数 计算 半经验分子轨道方法 从头算 量子化学 

分 类 号：O641.121[理学—物理化学]