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

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

doi:10.1016/j.cplett.2006.05.123

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

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

Beräkningskemi

Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

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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.

Originalspråk	engelska
Sidor (från-till)	268-272
Tidskrift	Chemical Physics Letters
Volym	426
Nummer	4-6
DOI	https://doi.org/10.1016/j.cplett.2006.05.123
Status	Published - 2006

Bibliografisk information

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)

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10.1016/j.cplett.2006.05.123

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title = "A theoretical study of singlet low-energy excited states of the benzene dimer",

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 = "Tomas Rocha-Rinza and {De Vico}, Luca and Valera Veryazov and Bj{\"o}rn Roos",

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)",

year = "2006",

doi = "10.1016/j.cplett.2006.05.123",

language = "English",

volume = "426",

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journal = "Chemical Physics Letters",

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publisher = "Elsevier",

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T1 - A theoretical study of singlet low-energy excited states of the benzene dimer

AU - Rocha-Rinza, Tomas

AU - De Vico, Luca

AU - Veryazov, Valera

AU - Roos, Björn

N1 - 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)

PY - 2006

Y1 - 2006

N2 - 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.

AB - 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.

U2 - 10.1016/j.cplett.2006.05.123

DO - 10.1016/j.cplett.2006.05.123

M3 - Article

SN - 0009-2614

VL - 426

SP - 268

EP - 272

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

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

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