• CNDO/2 calculations on the structure and properties of chlorine difluoride

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      https://www.ias.ac.in/article/fulltext/pram/009/02/0093-0102

    • Keywords

       

      Chlorine difluoride; CNDO/2 calculations; open-shell calculations; molecular structure and properties

    • Abstract

       

      According to the open-shell CNDO/2 calculations on ClF2, performed by using the computer programme developed by Pople, Beveridge and Dobosh, the molecule is linear and stable, with equilibrium bond length 1.507Å and binding energy −173.7 kcal/mole. The molecule has a tendency to dimerise and to disproportionate into ClF3 and ClF. The netd-orbital population in the monomer is 0.88. Bonding characteristics and other molecular properties are also discussed.

    • Author Affiliations

       

      B M Deb1 Geeta D Mahajan1 V S Vasan1

      1. Department of Chemistry, Indian Institute of Technology, Bombay - 400 076
    • Dates

       
  • Pramana – Journal of Physics | News

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