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CNDO bonding parameters in transition metal atoms

  • Sankar Prasad Bhattacharyya
Physical and Theoretical

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.

Keywords

CNDO bonding transition metal bond parameter spin transfer coefficient 

References

  1. Amos A T and Hall G G 1961Proc. Roy. Soc. (London) A263 483CrossRefGoogle Scholar
  2. Bhattacharyya S P and Chowdhury M 1976aJ. Phys. Chem. 81 1598CrossRefGoogle Scholar
  3. Bhattacharyya S P and Chowdhury M 1976bJ. Phys. Chem. 81 1603Google Scholar
  4. Bhattacharyya S P 1980J. Chem. Soc. (Dalton) 345Google Scholar
  5. Bhattacharyya S P 1980Indian J. Chem. (A) (in press)Google Scholar
  6. Brown R D, Burden F R and William G R 1970Theor. Chim. Acta (Berlin) 18 98CrossRefGoogle Scholar
  7. Clementi E and Raimondi D L 1963J. Chem. Phys. 38 2686CrossRefGoogle Scholar
  8. Clack D W, Hush N S and Yandle 1972J. Chem. Phys. 67 3503CrossRefGoogle Scholar
  9. Hall T P, Hayes W, Stevenson R W H and Wilens J 1963J. Chem. Phys. 38 1977CrossRefGoogle Scholar
  10. Jug K 1971Theor. Chim. Acta (Berlin) 23 183CrossRefGoogle Scholar
  11. Larson S and Connolly J W D 1974J. Chem. Phys. 60 1514CrossRefGoogle Scholar
  12. Larson S 1975Theor. Chim. Acta (Berlin) 39 173CrossRefGoogle Scholar
  13. Mataga N and Nishimoto K 1957Z. Phys. Chim. 12 335Google Scholar
  14. Nakatsuji H, Kato H and Yonezwa T 1969J. Chem. Phys. 51 3175CrossRefGoogle Scholar
  15. Pople J A, Santry D P and Segal G A 1965J. Chem. Phys. 43 S129CrossRefGoogle Scholar
  16. Pople J A and Nesbet R K 1954J. Chem. Phys. 22 571CrossRefGoogle Scholar
  17. Santry D P and Segal G A 1967J. Chem. Phys. 47 158CrossRefGoogle Scholar
  18. Shulman R G and Sugano S 1963Phys. Rev. 130 506CrossRefGoogle Scholar

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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