Use of semiempirical molecular orbital calculations for the evaluation of force fields

Annamalai, A. ; Kanakavel, M. ; Singh, Surjit (1984) Use of semiempirical molecular orbital calculations for the evaluation of force fields Proceedings of the Indian Academy of Sciences - Chemical Sciences, 93 (6). pp. 917-926. ISSN 0253-4134

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Official URL: http://www.ias.ac.in/j_archive/chemsci/93/7/917-92...

Related URL: http://dx.doi.org/10.1007/BF02840337

Abstract

Various methods, employing molecular orbital calculations of varying approximations, for evaluation of force fields of polyatomic molecules have been reviewed. Applications of cndo/force method for the force field calculations are specially dealt with in detail because of its ease of operation and being economically more viable in terms of computer time. The calculated C=O stretching force constants for a series of organic molecules are shown to have linear relationship with substituent constants.

Item Type:Article
Source:Copyright of this article belongs to Indian Academy of Sciences.
Keywords:Force Fields; Vibrational Analysis; Molecular Orbital Calculations; CNDO/Force
ID Code:39147
Deposited On:09 May 2011 08:01
Last Modified:17 May 2016 21:42

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