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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 Volume 101 Issue 3 June 1989 pp 235-242
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Permanent link:
https://www.ias.ac.in/article/fulltext/jcsc/101/03/0235-0242 -
Keywords
MCSCF model ;macroscopic solvation ;solvent polarization model ;MCSCF-reaction field solvation model: INDO-MCSCF solvation model -
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.nπ* states of H2CO). Important features of macroscopic solvation-induced reorganization of electron density and some consequence thereof are noted.
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Author Affiliations
Bharati Bhattacharyya1 Chitrani Medhi1 B R De2 S P Bhattacharyya1
- Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Calcutta - 700032, India
- Chemistry Department, Garbeta College, Midnapore - 721101, India
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Dates
- Published
- June 1989
- Manuscript received
- 20 February 1988
- Manuscript revised
- 1 October 1988
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