DBr分子基态(X^1Σ^+)的结构与势能函数  

Structure and potential energy function of the ground state(x^1Σ^+)of DBr

作　　者：庞礼军[1] 汪荣凯[1] 令狐荣锋[1] 徐梅[1] 沈光先[1] 杨向东[2] 

机构地区：[1]贵州师范大学理学院 [2]四川大学原子与分子物理研究所,四川成都610065

出　　处：《安徽大学学报（自然科学版）》2007年第2期53-56,共4页Journal of Anhui University(Natural Science Edition)

基　　金：国家自然科学基金资助项目(10574096);贵州省教育厅自然科学基金重点资助项目(2005105);中国物理教育学会基金资助项目(35120)

摘　　要：用量子化学计算方法CCSD和QCISD,分别在基组6-311++G**和TZV下,优化计算了DBr分子基态的平衡结构和离解能,得到的平衡核间距与实验值基本吻合.采用标准Murrell—Sorbie函数进行非线性最小二乘法拟合,得到了DBr分子势能函数的解析表达式,并进一步计算出DBr分子的力常数及光谱常数.The equilibrium structure and dissociation energy of DBr molecule at the ground state are calculated and optimized using quantum chemistry methods CCSDand QCISD at the 6 -311 ＋ ＋ G ＊ ＊ and TZV basis set. The equilibrium nuclear distance is agree with experiment data. The analytic potential energy function of DBr at the ground state is derived by least square fitting to the Murrell-Sorbie function, and the force constants and the optical constants are calculated. The calculating results are in good agreement with the experiment data.

关 键 词：DBr分子 基态 量子化学从头计算 结构 势能函数 

分 类 号：O561.4[理学—原子与分子物理]