CNDO bonding parameters in transition metal atoms

Bhattacharyya, Sankar Prasad (1980) CNDO bonding parameters in transition metal atoms Proceedings of the Indian Academy of Sciences - Chemical Sciences, 89 (2). pp. 183-192. ISSN 0253-4134

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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.

Item Type:Article
Source:Copyright of this article belongs to Indian Academy of Sciences.
Keywords:CNDO Bonding; Transition Metal; Bond Parameter; Spin Transfer Coefficient
ID Code:81935
Deposited On:08 Feb 2012 13:39
Last Modified:18 May 2016 23:18

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