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A hybrid approach for the solvent effect on the electronic structure of a solute based on the RISM and Hartree-Fock equations

✍ Scribed by Seiichiro Ten-no; Fumio Hirata; Shigeki Kato

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
502 KB
Volume
214
Category
Article
ISSN
0009-2614

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✦ Synopsis

A new approach is proposed to evaluate the solvent effect upon the electronic structure of a solute molecule in the liquid phase. The Hartrce-Fock and the extended reference interaction site model integral equations are solved in a self-consistent manner to simultaneously optimize the electronic structure of the solute., and the solvent distribution around it. The method is applied to a formaldehyde molecule in water. The result shows a clear indication of enhanced polarization of the solute molecule due to the solvent. The blue-shift induced by the solvent, which is observed in the absorption spectrum corresponding to the vertical 'A,+'AI transition, is reproduced.

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