【摘要】 建立了MNDO级别上的重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MNDO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。更多还原

【Abstract】 A basic calculation procedure for the MOSMO method under MNDO approximation is presented in this paper and performed by using the same parameter as those used in the ordinary MNDO 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.更多还原