SiO,SiS分子基态(X^1∑^+)的势能函数与光谱常数的研究  

Study on the potential energy function and spectroscopic constants for the ground state(X^1Σ^+ ) of SiO_2,SiS molecule

作　　者：杨士玲[1] 任廷琦[1] 侯圣伟[1] 秦宝钧[1] 

机构地区：[1]曲阜师范大学物理工程学院,曲阜273165

出　　处：《原子与分子物理学报》2012年第1期12-16,共5页Journal of Atomic and Molecular Physics

摘　　要：根据群论及原子分子反应静力学的有关原理,推导出SiO,SiS分子基态(X^1∑^+)的合理离解极限.使用密度泛函方法中的B3P LY和B3P86方法,在6-311++G(3df,2pd)和D95(3df,2pd)基组下对SiO,SiS分子的基态进行结构优化计算,使用优选的B3P86/D95(3df,2pd)对基态单点能扫描计算.然后用最小二乘法拟合Murrell-Sorbie函数,得到对应的势能函数参数及光谱常数.结果表明,采用Murrell-Sorbie函数计算所得的光谱常数与实验结果符合的很好,能精确地描述SiO,SiS分子基态的势能函数.The electronic states of the ground state dissociation limit of SiO,SiS molecule are correctly determined based on group theory and atomic and molecular reaction statics. The structural optimization for the ground state （X1Σ＋）of SiO,SiS molecule has been calculated using density functional theory B3P LY and B3P86 method with the basis sets 6-311＋＋G（3df,2pd） and D95（3df,2pd）. The potential curve of the ground state is scanned by using B3P86/ D95（3df,2pd）. The potential energy function and relevant spectroscopic constants of this state are obtained by fitting to the Murrell-Sorbie function. The result shows that the spectroscopic constants derived ？from the Murrell-Sorbie function are in very good agreement with the experimental data, which indicated that the Murrell-Sorbie function can correctly present the potential energy function of the ground state of SiO,SiS molecule.

关 键 词：基态 密度泛函法 MURRELL-SORBIE函数 势能函数 光谱常数 

分 类 号：O561.1[理学—原子与分子物理]