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力常数是分子的重要物理量.Newton等用量子化学从头计算法计算分子振动力常数,结果恒偏高.若用K′=K/1.2式校正,则与实测值相符.本文报导我们用量子化学从头计算法计算Mg_2~+等双原子体系力常数和有关物理量的结果.
Force constant is an important physical quantity of molecules.Newton and other quantum chemical ab initio calculation of molecular vibrational force constant, the result is constant high .If K ’= K / 1.2 correction, and the measured value .This paper reports that we use quantum chemistry Ab initio calculation of the results of the force constants and related physical quantities of Mg_2 ~ + and other diatomic systems.