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采用量子力学从头算方法,运用二次组态相互作用QCISD(T)/6-311++G(3df,3pd)对NaH,NaD分子基态进行理论计算,得到它们的几何结构、光谱性质,并拟合出Murrell-Sorbie和Murrell-Sorbie+C6势能函数.结果表明NaH,NaD分子基态的势能函数用Murrell-Sorbie函数表示较好.
Using the ab initio method of quantum mechanics, the ground states of NaH and NaD molecules are theoretically calculated by the quadratic configuration interaction QCISD (T) / 6-311 ++ G (3df, 3pd), and their geometrical structures and spectral properties are obtained. The Murrell-Sorbie and Murrell-Sorbie + C6 potential functions are fitted, and the results show that the potential energy functions of ground state of NaH and NaD molecules are better expressed by Murrell-Sorbie function.