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

Acta Chimica Sinica ›› 1993, Vol. 51 ›› Issue (8): 754-760. Previous Articles Next Articles

Original Articles

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

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

Abstract

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

CLC Number:

O641

Cite this article

LI LEMIN;LIU YI;WANG XIUZHEN. Study on the determination of molecular vibrational force constants by the method of inducing to self-consistency[J]. Acta Chimica Sinica, 1993, 51(8): 754-760.

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用诱导自洽方法计算振动力常数的研究

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

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