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

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/093/06/0917-0926

    • Keywords

       

      Force fields; vibrational analysis; molecular orbital calculations; cndo/force

    • Abstract

       

      Various methods, employing molecular orbital calculations of varying approximations, for evaluation of force fields of polyatomic molecules have been reviewed. Applications ofcndo/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.

    • Author Affiliations

       

      A Annamalai1 M Kanakavel1 Surjit Singh1

      1. Structural Chemistry Group, Department of Chemistry, Indian Institute of Technology, Madras - 600 036, India
    • Dates

       
  • Journal of Chemical Sciences | News

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