氢分子间的短程相互作用势研究

计算物理 ›› 1993, Vol. 10 ›› Issue (1): 117-119.

氢分子间的短程相互作用势研究

唐海兴, 周茂堂, 辛冰, 朱永祥

大连海洋研究与开发中心, 大连 116013

收稿日期:1992-01-14 修回日期:1992-04-17 出版日期:1993-03-25 发布日期:1993-03-25
基金资助:
国家自然科学基金

STUDIES ON THE SHORT-RANGE INTERACTION POTENTIAL BETWEEN H₂ MOLECULES

Tang Haixing, Zhou Maotang, Xin Bing, Zhu Yongxiang

Dalian Ocean Research and Development Center Dalian, Daliam 116013

Received:1992-01-14 Revised:1992-04-17 Online:1993-03-25 Published:1993-03-25

摘要/Abstract

摘要： 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6-31G^**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。

关键词: 氢分子, 短程区, 键长

Abstract: 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.

Key words: H₂ molecule, short-range, bond length

唐海兴, 周茂堂, 辛冰, 朱永祥. 氢分子间的短程相互作用势研究[J]. 计算物理, 1993, 10(1): 117-119.

Tang Haixing, Zhou Maotang, Xin Bing, Zhu Yongxiang. STUDIES ON THE SHORT-RANGE INTERACTION POTENTIAL BETWEEN H₂ MOLECULES[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 1993, 10(1): 117-119.

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