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Solvent effects on electronic spectra studied by multiconfigurational perturbation theory

✍ Scribed by Luis Serrano-Andrés; Markus P. Fülscher; Gunnar Karlström

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
217 KB
Volume
65
Category
Article
ISSN
0020-7608

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✦ Synopsis

The complete active space CAS self-consistent field SCF method

Ž

. combined with multiconfigurational second-order perturbation theory CASPT2 and a Ž . self-consistent reaction field SCRF model is used to study the effect of solvation on excited states of different molecules such as acetone, pyrimidine, some aminobenzene derivatives, indole, and imidazole. The present SCRF model, in which the solute molecule is placed into a spherical cavity surrounded by a dielectric continuum, also includes a repulsive potential representing the solute᎐solvent exchange repulsion and considers the time dependence of the absorption process. In general, we find that our calculations do reproduce the trends observed in experiment but underestimate the solvatochromic shifts.

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