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      https://www.ias.ac.in/article/fulltext/pram/019/04/0413-0420

    • Keywords

       

      Force field; normal coordinate analysis; ethylene; inplane vibrations; cndo/Force method

    • Abstract

       

      cndo/Force method is used to evaluate redundancy-free internal valence force field (rfivff) for inplane vibrations of ethylene. The bending force constants, the stretch-band and bend-bend interaction force constants are predicted reasonably well in magnitude and sign by this method; whereas stretching force constants and stretch-stretch interactions are overestimated. Initial force field is set up by transferring stretching force constants from structurally-related molecules and including the rest of the force constants fromcndo force field. The field so constructed is subjected to refinement by the least square method. A total of 64 vibrational frequencies of C2H4, C2D4, C2H2D2 and their13C isotopic modifications are used to determine force field containing 15 parameters. The final force field is found to be reasonable on the basis of frequency fits, potential energy distribution and band assignments.

    • Author Affiliations

       

      A Jothi1 G Shanmugam1 A Annamalai1 2 Surjit Singh1 2

      1. Department of Crystallography and Biophysics, University of Madras, Guindy Campus, Madras - 600 025, India
      2. Department of Chemistry, Indian Institute of Technology, Madras - 600 036, India
    • Dates

       
  • Pramana – Journal of Physics | News

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