Studies on Model Potential Function and MNDO, MINDO/3 Method of Force Fields for Polyatomic Molecules

Chem. J. Chinese Universities ›› 1992, Vol. 13 ›› Issue (3): 398.

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Studies on Model Potential Function and MNDO, MINDO/3 Method of Force Fields for Polyatomic Molecules

CAO Ze-xing, SUN Ze-min, YAN Guo-sen

Department of Chemistry, Sichuan University, Chengdu, 610064

Received:1990-12-18 Online:1992-03-24 Published:1992-03-24

Abstract

Abstract: Based on previous papers, combining model potential function method with MNDO, MINDO/3 method, this paper suggests a new method of determining force fields for polyatomic molecules.The force constants obtained by this method are applied to calculating the vibrational frequencies of polyatomic molecules, resulting in a satisfactory outcome with a higher accuracy.

Key words: Model potential function method, MNDO, MINDO/3, Force field, Vibrational frequency

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CAO Ze-xing, SUN Ze-min, YAN Guo-sen . Studies on Model Potential Function and MNDO, MINDO/3 Method of Force Fields for Polyatomic Molecules[J]. Chem. J. Chinese Universities, 1992, 13(3): 398.

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Studies on Model Potential Function and MNDO, MINDO/3 Method of Force Fields for Polyatomic Molecules

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