• CNDO bonding parameters in transition metal atoms

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/089/02/0183-0192

    • Keywords

       

      CNDO bonding; transition metal; bond parameter; spin transfer coefficient

    • Abstract

       

      The method of calculating CNDO bonding parameters developed recently is extended to transition metal atoms. It is shown that one of the approximations introduced earlier can also be deduced by a more complete treatment of the imbalance problem in CNDO-MO theory. The conventionally calibrated bonding parameters indirectly incorporate important contributions from two-particle interactions. The parameters developed are used to compute the coefficients of metal-to-ligand transfer of spin in many hexafluro metallate ions of transition metals. The results are compared with those obtained by conventional CNDO-MO calculation. Comparison of the computed bonding parameters with other available values is also made.

    • Author Affiliations

       

      Sankar Prasad Bhattacharyya1

      1. Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Calcutta - 700 032, India
    • Dates

       
  • Journal of Chemical Sciences | News

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