原子与分子物理学报, 2004, 21 (1): 161, 网络出版: 2006-06-11
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
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。
Abstract
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.
廖显威, 王莹, 吴雪梅, 赵颖, 丁涪江. C-P（V）键核自旋偶合常数的理论研究[J]. 原子与分子物理学报, 2004, 21(1): 161. 廖显威, 王莹, 吴雪梅, 赵颖, 丁涪江. Theoretical study on nuclear spin-spin coupling constants of C-P(V) bonds[J]. Journal of Atomic and Molecular Physics, 2004, 21(1): 161.
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