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

Rocha-Rinza, Tomas LU ; De Vico, Luca LU ; Veryazov, Valera LU and Roos, Björn LU (2006) In Chemical Physics Letters 426(4-6). p.268-272
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.
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author
; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
426
issue
4-6
pages
268 - 272
publisher
Elsevier
external identifiers
  • wos:000239555500007
  • scopus:33746580689
ISSN
0009-2614
DOI
10.1016/j.cplett.2006.05.123
language
English
LU publication?
yes
additional info
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)
id
71057a05-9a9a-4775-a63d-2771c0396c56 (old id 399207)
date added to LUP
2016-04-01 15:54:29
date last changed
2021-09-15 03:33:29
@article{71057a05-9a9a-4775-a63d-2771c0396c56,
  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.},
  author       = {Rocha-Rinza, Tomas and De Vico, Luca and Veryazov, Valera and Roos, Björn},
  issn         = {0009-2614},
  language     = {eng},
  number       = {4-6},
  pages        = {268--272},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {A theoretical study of singlet low-energy excited states of the benzene dimer},
  url          = {http://dx.doi.org/10.1016/j.cplett.2006.05.123},
  doi          = {10.1016/j.cplett.2006.05.123},
  volume       = {426},
  year         = {2006},
}