Macroscopic solvation of molecules in excited states: An MCSCF model including solvent polarization effects-I
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.
KeywordsMCSCF model macroscopic solvation solvent polarization model MCSCF-reaction field solvation model: INDO-MCSCF solvation model
Unable to display preview. Download preview PDF.
- Liptay W 1966Z. Naturforsch. A21 1605Google Scholar
- McWeeny R 1955Proc. R. Soc. London A232 114Google Scholar
- Mukherjee D 1978Proc. Indian Acad. Sci. A87 37Google Scholar
- Senthilnathan V P and Singh S 1973Spectrochim. Acta A29 981Google Scholar
- Tapia O 1982 inMolcular interactions (eds) H Ratajezak and W J Orville-Thomas (New York: Wiley) vol. 3, Ch. 2Google Scholar