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利用分子反应静力学的基本原理,确定了LiX(X=F,C1,Br)等分子的X~1∑~+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(ω_e、ω_eχ_e、B_e、α_e、D_e),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 X~1∑~+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(ω_e、ω_eχ_e、B_e、α_e, and D_e)for the ground states are obtained by least square fitting to the modified Murrell-Sorbic 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.