^(11)B^(35)Cl和SiC的势能函数  

The Potential Function Of ^(11)B^(35) Cl and SiC

作　　者：凌农[1] 

机构地区：[1]宜宾学院物理与电子工程系,四川宜宾644000

出　　处：《绵阳师范学院学报》2008年第2期50-53,共4页Journal of Mianyang Teachers＇ College

摘　　要：采用从头计算的方法研究了11B35Cl和SiC的结构和势能函数。对基态的11B35Cl,采用的是CISD/6-311+G*的方法。对基态的SiC分子采用的是B3LYP/6-311++G**的方法。根据CISD方法(对11B35Cl)和B3LYP方法(对SiC)的计算结果,采用最小二乘法拟合出了Murrell—Sorbie势能函数的参数。并得出了力常数和光谱数据。In the present work , ab inito calculation is applied to study the structure and the potential energy function of 11^B35 ^Cl and SiC by using the methods of CISD/6 -311 ＋ G ＊ and B3LYP/6 -311 ＋ ＋ G ＊ ＊ respectively. Based on the calculated results of CISD and B3LYP methods for ^11B^35Cl and SiC respectively, the parameters of Murrell - Sorbic potential function are obtained by the least - square fitting. According to the fitted parameters, the force constants and spectrum data are calculated.

关 键 词：势能函数 从头计算 光谱数据 

分 类 号：O56[理学—原子与分子物理]