SiF基态分子(X^2Π_r)的解析势能函数  

The Potential Energy Function for the Ground State X^2Π_r of SiF

作　　者：赵俊[1] 张昆实[1] 

机构地区：[1]长江大学物理科学与技术学院,湖北荆州434023

出　　处：《长江大学学报（自科版）（上旬）》2009年第3期10-12,共3页JOURNAL OF YANGTZE UNIVERSITY (NATURAL SCIENCE EDITION) SCI ＆ ENG

摘　　要：利用群论及原子分子反应静力学的有关原理,推导了SiF分子基态的电子态和合理的离解极限,并利用Gaussian03程序包,采用QCISD(T)和B3P86方法结合D95(3df,3pd),cc-PVTZ,6-311g**和6-311++g(3df,3pd)基组,对SiF分子的基态X2Πr平衡结构和谐振频率进行了优化计算。通过比较计算结果,发现B3P86方法为最优方法、D95(3df,3pd)为最佳基组。使用该方法和基组对SiF分子的基态进行了单点势能扫描计算,并采用正规方程组拟合Murrell-Sorbie函数,得到了SiF分子基态完整的解析势能函数,计算出了SiF分子的光谱常数ωe、ωexe、Be和αe的值。In this paper,the equilibrium geometries of the ground electronic states X2Πr and the dissociation limit of SiF molecule are correctly determined based on group theory and atomic and molecular reaction statics.The energy,equilibrium geometry and harmonic frequency of the ground electronic state of SiF were calculated using the QCISD(T) method and the B3P86 method with the basis sets cc-PVTZ,6-311g,D95 (3df,3pd) and 6-311 ++ g (3df,3pd).Comparing the above mentioned four basis sets,the conclusion is obtained that B3P86/D95(3df,3pd) is the most suitable for the energy calculation of SiF molecule.

关 键 词：SIF 分子结构和势能函数 基态 MURRELL-SORBIE函数 

分 类 号：O561.4[理学—原子与分子物理]