应用Monte Carlo平均值法计算STO双中心重迭积分  

Calculation of overlap intrgrals over Slater type orbital using Monte Carlo average method

作　　者：张勤[1] 郑元庆[2] 

机构地区：[1]福建广播电视大学三明分校,福建三明365000 [2]福建师范大学化学系,福建福州350007

出　　处：《分子科学学报》2006年第6期393-396,共4页Journal of Molecular Science

基　　金：国家自然科学基金资助项目(20471015)

摘　　要：把Monte Carlo方法引进STO双中心重叠积分的计算中,结果表明,它不仅计算简便、快速、很容易在计算机上实现,而且具有较高的精确度,有望推广应用于更复杂的多中心分子积分中.Two-center overlap integrals are the most basic and common molecular integrals in diversiform calculations of quantum chemistry. So up to now,it is much significant to study two-center overlap integrals over Slater type atomic orbitals. This paper introduced Monte Carlo method to the calculation of overlap integrals over STO, and the results indicated that it has the advantage of not only convenient and fast, but also the considerable accuracy. Therefore, the method is likely to be applied to more complicated multi-center molecular integrals.

关 键 词：MONTE Carlo 量子化学 双中心重叠积分 多中心分子积分 

分 类 号：O64[理学—物理化学]