在加入核运动效应修正下的Born-Oppenheimer近似电子能量的基础上,采用QCISD(T)/aug-cc-pvqz方法计算出H同位素双原子分子(H_2,HD,HT,D_2,DT,T_2)的势能函数参数,获得体现H同位素分子质量差异下的势能函数.并在此基础上导出H同位素分子的力常数和光谱数据.同时对于OH,OD和OT分子采用QCISD/aug-cc-pvtz方法计算,同样获得了这些分子对应的势能函数、力常数和光谱数据.
Based on the correction of the electron energy under Born-Oppenheimer approximation using nuclear motion effect, the parameters of potential energy functions for hydrogen isotopic diatomic molecules (H_2,HD, HT, D_2, DT, T_2) are calculated with QCISD (T) method and aug-cc-pvqz basis set, and those potential energy functions that indicate the differences from the masses of hydrogen isotopic atoms are obtained. The force constants and spectroscopic data of those molecules are calculated as well. The potential energy functions, force constants, and spectroscopic data of the isotopic diatomic molecules OH, OD, and OT are also derived using QCISD method and aug-cc-pvtz basis set.
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