A theoretical study of singlet low-energy excited states of the benzene dimer
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/399207
- author
- Rocha-Rinza, Tomas LU ; De Vico, Luca LU ; Veryazov, Valera LU and Roos, Björn LU
- organization
- publishing date
- 2006
- 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
- 2023-01-04 19:56:15
@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}}, }