摘要
建立了MINDO/ 3级别上的最大重迭对称性分子轨道计算方案 (MOSMO) .并采用通常的半经验分子轨道方法MINDO/ 3级别中完全相同的参数方案 ,计算了各种分子的几何参数、电离能、能级等 ,所得结果与实验值及MINDO/ 3半经验分子轨道方法计算结果相符 ,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 。
A basic calculation procedure for the MOSMO method under MINDO/3 approximation is presented in this paper and performed by using the same parameter as those used in the ordinary MINDO/3 method. The calculated results are close to those obtained by use of the ordinary MINDO/3 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.
出处
《安徽师范大学学报（自然科学版）》
CAS
2002年第3期249-253,共5页
Journal of Anhui Normal University(Natural Science)
基金
安徽省教育厅资助项目 (2 0 0 2KJ119)
