LiX(X=F,Cl,Br)分子基态|X^1∑^+|结构与势能函数

Structures and potential energy functions of the ground states {X^1∑^+} of LiX(X=F,Cl,Br) molecules

利用分子反应静力学的基本原理,确定了LiX(X=F,Cl,Br)等分子的X1∑+态的合理离解极限;使用密度泛函理论(DFT)B3P86结合6-311G(3DF,3PD)基组对LiX(X=F,Cl,Br)等分子基态进行了单点能扫描计算,并用最小二乘法拟合修正的Murrell-Sorbie函数,计算出它们光谱数据(ωe、ωeχe、Be、αe、De),结果表明修正的Murrell-Sorbie函数与实验光谱数据吻合较好,这表明修正的Murrell-Sorbie函数更能精确地描述LiX(X=F,Cl,Br)等分子基态的势能函数。

In this paper,the reasonable dissociation limit of the X1∑＋state LiX（X=F,Cl,Br） molecules is attained by using the molecular reaction static theory.The potential energy curves of the ground states are scanned using the density functional theory（B3P86） with 6-311G（3DF,3PD） basis set.The potential energy functions and relevant spectroscopic data（ωe,ωeχe,Be,αe,and De） for the ground states are obtained by least square fitting to the modified Murrell-Sorbie function,respectively.The results show that the spectroscopic data derived from the modified Murrell-Sorbie function are in very good agreement with the experimental data,which indicates that the modified Murrell-Sorbie function can correctly present the potential energy functions of the ground state of LiX-（X=F,Cl,Br） molecules.