CNDO bonding parameters in transition metal atoms

  • Sankar Prasad Bhattacharyya
Physical and Theoretical


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.


CNDO bonding transition metal bond parameter spin transfer coefficient 


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Copyright information

© Indian Academy of Sciences 1980

Authors and Affiliations

  • Sankar Prasad Bhattacharyya
    • 1
  1. 1.Department of Physical ChemistryIndian Association for the Cultivation of ScienceCalcuttaIndia

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