C-P(V)键核自旋偶合常数的理论研究  

Theoretical study on nuclear spin-spin coupling constants of C-P(V) bonds

作　　者：廖显威[1] 王莹[1] 吴雪梅[1] 赵颖[1] 丁涪江[1] 

机构地区：[1]四川师范大学化学学院,成都610066

出　　处：《原子与分子物理学报》2004年第1期161-164,共4页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金重点项目 (2 0 13 40 2 0 ) ;省教委重点科研项目资助课题

摘　　要：利用自然杂化轨道 ,以从头算级别的理论计算方法 ,选择较小基组STO 3G ,研究了C -P(V)键的核自旋偶合常数 ,并用三种化合物进行验证 ,理论计算值较好地与文献值相符合。Ab initio natural hybridized orbital method with STO-3G basis set has been applied to study nuclear spin-spin coupling constants of C-P bonds, by which a general equation has been set up. Furthermore, three compounds have been chosen to test the equation, and the results are in basically agreement with the experimental values.

关 键 词：自然杂化轨道 从头算 核自旋偶合常数 

分 类 号：O641[理学—物理化学]