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化学学报
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化学学报 ›› 1993, Vol. 51 ›› Issue (8): 754-760. 上一篇    下一篇

研究论文

用诱导自洽方法计算振动力常数的研究

黎乐民;刘异;王秀珍   

  1. 北京大学化学系
  • 发布日期:1993-08-15

Study on the determination of molecular vibrational force constants by the method of inducing to self-consistency

LI LEMIN;LIU YI;WANG XIUZHEN   

  • Published:1993-08-15

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本文提出一种迭代方法计算振动力常数,可以比较清楚地显示基频与振动力常数之间的关系,从而能方便地选择合适的力常数限制条件,得到合理的结果.用本方法对一系列不同分子作了计算,结果比较满意,对计算中一些具体问题作了讨论.

关键词: 计算方法, 自洽场, 力常数, 振动光谱

An iteration method is proposed for the determination of mol. vibrational force constants It reveals the relation between frequencies and force constants clearly, which makes it possible to select proper restrictions on force constants conveniently to get reasonable results. The method has been applied to the calculation of force constants for a series of various mols. and good results have been obtained. Some details of the calculation are discussed.

Key words: COMPUTATIONAL METHOD, SELF-CONSISTENT FIELD, FORCE CONSTANT, VIBRATIONAL SPECTRUM

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