氢分子间的短程相互作用势研究

STUDIES ON THE SHORT-RANGE INTERACTION POTENTIAL BETWEEN H_2 MOLECULES

本文作者之一曾经发现呈矩形构型的两个氢分子间的相互作用势曲线在短程区内有精细结构存在。本文使用公认的高斯82程序中提供的程序化了的量子力学CI方法,并选用较大的6-31 G^(**)基组,针对两个氢分子组成的四种构型,作了ab initio计算,确认了在相互作用势曲线的短程区有异常结构存在。同时给出了氢分子键长随质心间距离的变化规律和相应的电荷再分布规律。

The programmed quantum mechanical CI method in Gaussian 82 program, which is publicly recognized, is used in this paper. An ab initio calculation is made, on the basis of using a relatively large basis set 6-31G**, on the four kinds of configuration formed by the two H2 molecules. In so doing, the existence of the abnormal structure within the short-range area of the interaction potential curve is confirmed. In this paper, the rules of H2 molecule bond length changing with the distance between center of mass of two molecules and the corresponding charge redistribution are also reported.