Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with singles and doubles (MR-CISD)

Silmar Andrade Do Monte, Thomas Müller, Michal Dallos, Hans Lischka, Michael Diedenhofen, Andreas Klamt

Research output: Contribution to journalArticlepeer-review

40 Scopus citations

Abstract

An implementation of the COSMO continuum solvation model into the MCSCF and MR-CISD programs of the COLUMBUS program system is reported. Equilibrium solvation and non-equilibrium solvation models for the treatment of electronic excitations have been used. Solvatochromic effects have been computed for a representative set of n-π* and π-π* states of formaldehyde, acrolein and pyrazine using several solvents ranging from some with apolar character to water. Agreement with experimental shifts is good within the limits of a continuum model.

Original languageEnglish
Pages (from-to)78-89
Number of pages12
JournalTheoretical Chemistry Accounts
Volume111
Issue number2-6
DOIs
StatePublished - Mar 2004

Keywords

  • Multireference CI
  • Polar and apolar solvents
  • Solvatochromic effects
  • n-π* and π-π* states

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