CNDO bonding parameters in transition metal atoms |
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Authors: | Sankar Prasad Bhattacharyya |
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Affiliation: | (1) Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, 700 032 Calcutta, India |
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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. |
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Keywords: | CNDO bonding transition metal bond parameter spin transfer coefficient |
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