摘要
利用我们构造的组合规则计算了氢原子与惰性气体原子间的Ｂｏｒｎ—Ｍａｙｅｒ短程排斥势参数．结合色散系数由Ｔａｎｇ—Ｔｏｅｎｎｉｅｓ势模型构造了混合系统的全程势能曲线．我们计算的Ｈ—Ｈｅ、Ｈ一Ｎｅ、Ｈ—Ａｒ、Ｈ—Ｋｒ和Ｈ—Ｘｅ势阱参数与实验值更符合，势阱深度最大误差不超过３％．
With the aid of combining rules constructed by ourselves,the Born-Mayer shortrange repulsive potentials of the rare-gas hydrides are calculated. These parameters, together with the dispersion cofficients,are used in the Tang-Toennies model to yield the full potential energy curves of the mixed system. The predicted well parameters of H-He. H-Ne. H-Ar. H-Kr and H-Xe are in excellent agreement with the experiment, and error of the predicted well depth is not beyond 3%.
基金
国家教委回国人员资助
