Maximum　Overlap　Symmetry　Molecular　Orbital　Calculation　under　CNDO／2　Approximation  

作　　者：叶世勇 湛昌国 

机构地区：[1]DepartmentofChemistry,CentralChinaNormalUniversity [2]DepartmentofChemistry,Central

出　　处：《Chinese Journal of Structural Chemistry》1994年第2期131-138,共8页结构化学（英文）

摘　　要：A basic calculation procedure for the MOSMO method under CNDO/2 approximation is presented in this paper,and performed by using the same parameters as those used in the ordinary CNDO/2 LCAO-MO calculation.The calculated results on the whole are close to those obtained by use of the ordinary CNDO/2 LCAO-MO calculation,illustrating that the presented procedure is reasonable.Due to its simplicity,the presented calculation procedure may be feasible even in very large molecular s ystems.A basic calculation procedure for the MOSMO method under CNDO/2 approximation is presented in this paper,and performed by using the same parameters as those used in the ordinary CNDO/2 LCAO-MO calculation.The calculated results on the whole are close to those obtained by use of the ordinary CNDO/2 LCAO-MO calculation,illustrating that the presented procedure is reasonable.Due to its simplicity,the presented calculation procedure may be feasible even in very large molecular s ystems.

关 键 词：maximum overlap symmetry molecular orbital molecular orbital calculation method CNDO/2 approximation semi-empirical molecular orbital method. 

分 类 号：O641.122[理学—物理化学]