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Macroscopic solvation of molecules in excited states: An MCSCF model including solvent polarization effects-I

  • Bharati Bhattacharyya
  • Chitrani Medhi
  • B. R. De
  • S. P. Bhattacharyya
Physical and Theoretical

Abstract

An MCSCF model including the effects of solvent polarization is developed. The model is applied within the limitations of INDO approximations to look into the dominant effects of solvent polarization on the electronic structure in the excited states of a model system (e.g. * states of H2CO). Important features of macroscopic solvation-induced reorganization of electron density and some consequence thereof are noted.

Keywords

MCSCF model macroscopic solvation solvent polarization model MCSCF-reaction field solvation model: INDO-MCSCF solvation model 

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References

  1. Basu S 1964Adv. Quantum Chem. 1 145CrossRefGoogle Scholar
  2. Bhattacharyya S P and Mukherjee D 1979Chem. Phys. Lett. 66 511CrossRefGoogle Scholar
  3. Bhattacharyya S P and Mukherjee D 1981Int. J. Quantum Chem. 20 1165CrossRefGoogle Scholar
  4. Constanciel R and Tapia O 1978Theor. Chim. Acta 48 75CrossRefGoogle Scholar
  5. Das K K, Mukherjee D and Bhattacharyya S P 1986Int. J. Quantum Chem. 29 1745CrossRefGoogle Scholar
  6. Das K K., Mukherjee D and Bhattacharyya S P 1989Int. J. Quantum Chem. 35 483CrossRefGoogle Scholar
  7. Germer H A Jr 1974Theor. Chim. Acta 34 145CrossRefGoogle Scholar
  8. Klopman G 1967Chem. Phys. Lett. 1 200CrossRefGoogle Scholar
  9. Karelson M M, Katritzky A R and Zerner M C 1986Int. J. Quantum Chem., Symp. 20 521CrossRefGoogle Scholar
  10. Liptay W 1966Z. Naturforsch. A21 1605Google Scholar
  11. McWeeny R 1955Proc. R. Soc. London A232 114Google Scholar
  12. McWeeny R 1968Faraday Symp. Chem. Soc. 2 7CrossRefGoogle Scholar
  13. Miertus S and Kysel O 1977Chem. Phys. 21 27CrossRefGoogle Scholar
  14. Mukherjee D 1978Proc. Indian Acad. Sci. A87 37Google Scholar
  15. Pople J A and Segal G A 1966J. Chem. Phys. 44 3289CrossRefGoogle Scholar
  16. Robinson G W 1967J. Chem. Phys. 46 572CrossRefGoogle Scholar
  17. Senthilnathan V P and Singh S 1973Spectrochim. Acta A29 981Google Scholar
  18. Tapia O 1982 inMolcular interactions (eds) H Ratajezak and W J Orville-Thomas (New York: Wiley) vol. 3, Ch. 2Google Scholar
  19. Tapia O and Gosciencski O 1975Mol. Phys. 29 1653CrossRefGoogle Scholar

Copyright information

© Indian Academy of Sciences 1989

Authors and Affiliations

  • Bharati Bhattacharyya
    • 1
  • Chitrani Medhi
    • 1
  • B. R. De
    • 2
  • S. P. Bhattacharyya
    • 1
  1. 1.Department of Physical ChemistryIndian Association for the Cultivation of ScienceCalcuttaIndia
  2. 2.Chemistry DepartmentGarbeta CollegeMidnaporeIndia

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