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(Ⅲ)键的核自旋耦合常数,并用三种化合物进行检验,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 is set up. Furthermore, three compounds are chosen to test the equation, and the results are basically consistent with the experimental values.
出处
《西南民族大学学报(自然科学版)》
CAS
2003年第6期681-683,共3页
Journal of Southwest Minzu University(Natural Science Edition)
基金
国家自然科学基金重点项目(20134020)
四川省教委重点科研项目资助课题