ZnS的基态分子势能函数(英文)  

Potential Energy Function for the Ground State of ZnS

作　　者：朱国怀[1] 何建勇[1] 隆正文[1] 

机构地区：[1]贵州大学物理系,贵州贵阳550025

出　　处：《贵州大学学报（自然科学版）》2009年第4期16-19,共4页Journal of Guizhou University:Natural Sciences

基　　金：国家自然科学基金资助课题(批准号:10865003)

摘　　要：以六参数的解析势能函数讨论双原子分子,运用原子分子反应静力学原理对ZnS分子的离解极限进行了合理的推导,并采用量子化学从头计算的方法,在B3PW91/SVP,B3LYP/CEP-4G和QCISD/6-311++G(d,p)的理论水平下,对ZnS的基态分子势能曲线进行扫描,根据得出的扫描点作出它们的势能函数曲线,用最小二乘法进行拟合出各势能曲线的各个参数,在此基础上计算出各阶力常数和光谱数据。最后对这三种方法的计算结果进行了比较,得出它们对ZnS分子的势能函数计算是可靠的。In the present work, the reasonable dissociation limit of ZnS is obtained. In addition, in order to help analysis the potential function with respect to six parameters, the molecule potential ener- gy function for the ground state of ZnS is calculated by using the B3PW91 theoretical method in con- nection with the SVP basis set, the B3LYP approach at the CEP-4G basis set and the QCISD with 6- 311 ＋ ＋G（d,p） basis set. According to the calculated results and applying to the least-squares fit- ting, the parameters that describe potential energ＇y function of ZnS are derived. The force constants and spectrum data are computed through the analytic potential energy profile of ZnS. These results that are calculated using the three theoretical methods are compared, which is in good agreement.

关 键 词：势能函数 离解极限 力常数 光谱数据 

分 类 号：O561[理学—原子与分子物理]