DCl分子基态(X^1Σ^+)的分子结构与势能函数  

STRUCTURE AND POTENTIAL ENERGY FUNCTION OF THE GROUND STATE (X^1Σ^+)OF DCL

作　　者：庞礼军[1] 

机构地区：[1]贵州师范大学物理与电子科学学院,贵州贵阳550001

出　　处：《井冈山大学学报（自然科学版）》2010年第5期27-30,共4页Journal of Jinggangshan University (Natural Science)

基　　金：国家自然科学基金项目(10574096);贵州省教育厅自然科学基金项目(20090147);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(T)和QCISD(T),分别在基组6-311++G**和cc-pvdz下,优化计算了DCl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吻合。采用标准Murrell—Sorbie函数并进行了非线性最小二乘法拟合,得到了DCl分子势能函数的解析表达式,并进一步计算出DCl分子的力常数及光谱常数。计算结果与实验数据非常吻合。The equilibrium structure and dissociation energy of DCl molecule at the ground state are calculated and optimized using quantum chemistry methods CCSD（T） and QCISD（T） at the 6-311＋＋G＊＊ and cc-pvdz basis set. The equilibrium nuclear distance is agree with experiment data. Furthermore, the analytic potential energy function of DCl at the ground state is derived by nonlinear 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：DCl分子 基态 分子结构 势能函数 

分 类 号：O561.4[理学—原子与分子物理]