AsP(X^1Σ^+)基态的势能函数与光谱常数  

Potential Function and Spectroscopy Constant for the Ground State AsP X^1Σ^+

作　　者：蒋利娟[1] 赵红枝[1] 梁彦天[1] 张丽伟[1] 

机构地区：[1]新乡学院物理与电子工程系,河南新乡453003

出　　处：《信阳师范学院学报（自然科学版）》2014年第1期19-21,共3页Journal of Xinyang Normal University(Natural Science Edition)

基　　金：河南省基础与前沿技术研究计划项目(132300410007;122300410003);新乡学院"理论物理"重点学科建设资助项目;河南省科学技术研究重点项目(14A140030)

摘　　要：运用多种方法和基组对AsP基态X1Σ+的平衡结构进行优化计算,其中B3LYP/6-311++G(3df,3pd)的计算结果与实验值一致,得出此方法为最优方法.然后选用此方法对其进行谐振频率计算,得到谐振频率ωe=629.820 3 cm-1,并用最小二乘法把扫描的单点能拟合为Murrell-Sorbie函数,由势能函数参数计算与AsP基态X1Σ1相对应的光谱常数,结果与实验数据较为一致.The equilibrium structure of the ground state X 1Σ＋of AsP have been calculated using many methods and basis sets.The conclusion is gained that the method B3LYP/6-311＋＋G（3df,3pd） is the most suitable for the energy calculation of AsP by comparing the experimental data .The harmonic frequency and whole potential curve for the ground state of AsP is further scanned using this method , then have a least square fitted to Murrell-Sorbie function , and last the spectroscopy constants are calculated , which are in better agreement with the experimental data .It is be-lieved that Murrell-Sorbie function form and B3LYP/6-311＋＋G（3df,3pd） method are suitable for the ground state of AsP.

关 键 词：平衡结构 光谱常数 MURRELL-SORBIE函数 

分 类 号：O561.1[理学—原子与分子物理]