A theoretical study of singlet low-energy excited states of the benzene dimer

Tomas Rocha-Rinza, Luca De Vico, Valera Veryazov, Björn Roos

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40 Citations (SciVal)

Abstract

The singlet ground and low-energy excited states of the benzene dimer in D-6h geometry are characterized using second order multireference perturbation theory (CASPT2). The counterpoise-corrected spectroscopic parameters of the benzene excimer are in quantitative agreement with experiment. The same method was used to compute a submanifold of the potential energy hypersurface of the first excited state of the benzene dimer, exhibiting two local minima in addition to a saddle point between them. This study demonstrates the suitability of CASPT2 to describe the benzene excimer and suggests that the method can be used to describe weak intermolecular interactions involving excited states. (c) 2006 Elsevier B.V. All rights reserved.
Original languageEnglish
Pages (from-to)268-272
JournalChemical Physics Letters
Volume426
Issue number4-6
DOIs
Publication statusPublished - 2006

Bibliographical note

The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)

Subject classification (UKÄ)

  • Theoretical Chemistry

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