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利用分子反应静力学的基本原理,确定了HX(X=F,Cl,Br)等分子的X1∑+态的合理离解极限;使用二次组态相互作用方法QCISD(T)并选用6-311G++G(3df,3pd)基组,对HX(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的Murrell-Sorbie函数和修正的Murrell-Sorbie函数计算它们光谱数据(eω、eωχe、Be、eα、De),结果表明修正的Murrell-Sorbie函数计算值与实验光谱数据吻合较好.这表明修正的Murrell-Sorbie函数更能精确的描述HX(X=F,Cl,Br)等分子基态的势能函数.
The rational dissociation limit of X1Σ + state of HX (X = F, Cl, Br) and other molecules was determined by using the basic principle of molecular reaction statics. The QCISD (T) + G (3df, 3pd) basis set, the ground states of HX (X = F, Cl, Br) and other molecules are scanned by single point and the Murrell-Sorbie function fitted by the least square method and the modified Murrell-Sorbie (Eω, eωχe, Be, eα, De) were calculated and the results showed that the calculated values of the modified Murrell-Sorbie function agree well with the experimental spectral data, indicating that the modified Murrell-Sorbie function can describe HX ( X = F, Cl, Br) and other molecules ground state potential energy function.