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Macroscopic solvation of molecules in excited states: An MCSCF model including solvent polarization effects-I |
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| Authors: | Bharati Bhattacharyya Chitrani Medhi B R De and S P Bhattacharyya |
| Institution: | (1) Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, 700032 Calcutta, India;(2) Chemistry Department, Garbeta College, 721101 Midnapore, India |
| 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. |
| Keywords: | MCSCF model macroscopic solvation solvent polarization model MCSCF-reaction field solvation model: INDO-MCSCF solvation model |
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