HCl^x(x=0,+1)基态的结构与解析势能函数  

Structures and analytical potential energy function of the ground states for HCl^x(x=0,+1)

作　　者：熊保库[1] 陈东[1] 陈敬东[1] 王林[1] 施德恒[1] 

机构地区：[1]信阳师范学院物理电子工程学院,河南信阳464000

出　　处：《安徽大学学报（自然科学版）》2011年第5期37-41,共5页Journal of Anhui University(Natural Science Edition)

基　　金：国家自然科学基金资助项目(10574039);河南省高校创新人才培养工程基金资助项目(2008HASTIT008)

摘　　要：利用原子分子反应静力学的有关原理,导出HCl(X1Σ+)分子和HCl+(X2Π)离子的合理离解极限.对HCl(X1Σ+)分子采用二次组态相互作用方法(QCISD),对HCl+(X2Π)离子采用耦合簇理论方法(CCSD(T)),计算二者的基态平衡几何、离解能和谐振频率,且对它们的基态进行单点能扫描计算.用最小二乘法拟合出Murrel-Sorbie势能函数,据此计算它们的光谱常数(Be、αe和ωee),此常数与实验数据符合得很好.The reasonable dissociation limits of ground states of HCl（X1Σ＋）and HCl ＋（X2Π） were attained by using the molecular reaction dynamics theory.The equilibrium geometries,the harmonic frequencies and the dissociation energies about the HCl（X1Σ＋）and HCl ＋（X2Π） states were calculated by quaratic CI for HCl（X1Σ＋） and coupled-cluster theory method for HCl ＋（X2Π）.After scanning the whole potential curves for ground states,we got a least square fitted to the Murrell-Sorbie functions.At last,the spectroscopy constants（Be、αe and ωeχe）of each state were calculated according to the M-S functions,they were in good agreement with the experimental data.

关 键 词：HCL HCl+ 基态 分子结构与势能函数 MURRELL-SORBIE函数 

分 类 号：O561.1[理学—原子与分子物理]