【摘要】 运用Gaussian 94程序 ,由从头计算方法计算了基态SiC(X1Σ+ )分子的平衡结构和离解能 ,利用单点计算的结果 ,采用Murrell Sorbie函数形式 ,拟合出了SiC分子的分析势能函数 ,并计算出SiC分子的光谱常数ωe,ωeχe,Be,αe的值 .更多还原

【Abstract】 The equilibrium structure for thd ground state X 1Σ + of the SiC molecule has been calculated using Gaussian 94 program with QCISD(Quadratic Configuration Interaction of Single and Double Substitution)/6-311++G**method.Analytical potential energy function for SiC(X 1Σ +)has been derived basing on the ab initio calculation.Additionaly,the spectrum constants ω e,ω eχ e,B eand α e are also worked out.更多还原