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EnglishThe effects of the solvation on excited states are studied in the framework of a nonequilibrium regime between solute and solvent charge distributions. The approach, which exploits a separation of the polarization into slow and fast components, is inserted in a new formulation of the recently developed continuum solvation model known as integral equation formalism. This new version, implying a large computational gain both in time consuming and memory occupation, is here implemented at the Hartree–Fock level as well as at the multiconfiguration self-consistent field and configuration interaction levels. Examples of application of the method to solvatochromic shifts for low-lying excitation energies of formaldehyde, acetaldehyde, and acetone in water are shown.
| Autori interni: | |
| Autori: | MENNUCCI B; R. CAMMI; J. TOMASI |
| Titolo: | Excited States and Solvatochromic Shifts within a Nonequilibrium Solvation Approach: a New Formulation of the Integral Equation Method (IEF) at the SCF, CI and MCSCF level |
| Anno del prodotto: | 1998 |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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