NaH和AlH分子基态(X^1Σ^+)的结构和解析势能函数  

Strcture and analytical potential energy functions for the ground state(X^1∑^+)of NaH and AlH molecules

作　　者：秦宝钧[1] 任廷琦[1] 张来斌[1] 杨士玲[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》2013年第1期26-30,共5页Journal of Atomic and Molecular Physics

基　　金：山东省自然科学基金(ZR2011BQ026);曲阜师范大学科研启动基金(BSQD20100107)

摘　　要：根据群论及原子分子反应静力学的有关原理,推导出NaH和AlH分子基态(X^1Σ^+)的合理离解极限.使用密度泛函方法中的B3LYP、B3PW91和MPW1PW91方法,在6-311++G,6-311++G(3df,3pd),cc-pVQZ和aug-cc-pVQZ基组下对NaH和AlH分子的基态进行结构优化计算,使用优选的B3PW91/6-311++G(3df,3pd)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NaH和AlH分子基态的势能函数.The electronic states of the ground state dissociation limits of Nail and A1H molecules are cor- rectly determined based on group theory and atomic and molecular reaction statics. The structural opti- mization for the ground state （X1 ∑＋）of Nail and A1H molecules were performed using density func- tional theory （B3LYP, B3PW91, and MPW1PW91, respectively） with the basis sets 6-311＋＋G,6-311 ＋＋G（3df,3pd） ,cc-pVQZ and aug-cc-pVQZ. The potential curves of the ground states are scanned by using B3PW91/6-311 ＋ ＋ G （3d f, 3pd）. The potential energy functions and relevant spectroscopic con- stants of this state are obtained by fitting to the Murrell-Sorbie function. The results show that the spectroscopic constants derived from the Murrell-Sorbie function are in very good agreement with the ex- perimental data, indicating that the Murrell-Sorbie function can correctly present the potential energy functions of the ground states of Nail and A1H molecules.

关 键 词：NaH和AlH分子基态 密度泛函方法 分子结构 势能函数 光谱常数 

分 类 号：O561.1[理学—原子与分子物理]