Theoretical study of the lowest B-1(U) states of trans-stilbene
(2002) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 106(32). p.7355-7361- Abstract
- The results of a theoretical study of the ground state, 1(1)A(g), and of the lowest B-1(u) states of trans-stilbene are presented. The vertical and adiabatic excitation energies of the lowest B-1(u) states have been computed using multiconfigurational SCF theory, followed by second-order perturbation. theory. It is shown that the two lowest excited states are separated by a small energy gap in the Franck-Condon region. They are the 1(1)B(u), characterized by the HOMO-->LUMO single excitation substantially localized on the ethylenic moiety, and the 2(1)B(u), formed by a combination,of one electron excitations localized mainly on the benzene rings. The most intense transition is found to be the lowest in energy when the interaction... (More)
- The results of a theoretical study of the ground state, 1(1)A(g), and of the lowest B-1(u) states of trans-stilbene are presented. The vertical and adiabatic excitation energies of the lowest B-1(u) states have been computed using multiconfigurational SCF theory, followed by second-order perturbation. theory. It is shown that the two lowest excited states are separated by a small energy gap in the Franck-Condon region. They are the 1(1)B(u), characterized by the HOMO-->LUMO single excitation substantially localized on the ethylenic moiety, and the 2(1)B(u), formed by a combination,of one electron excitations localized mainly on the benzene rings. The most intense transition is found to be the lowest in energy when the interaction between different states is included at the level of second-order perturbation theory. The vibronic structure of emission and absorption spectra of the two lowest B-1(u) states have been determined within the Franck-Condon approximation. The spectrum calculated for the 1(1)B(u) state agrees with the experimental spectrum, while the low intensity band computed for the 2(1)B(u) state has no experimental counterpart. It is concluded that this band is buried in the strong 1(1)B(u) absorption and therefore not observed. (Less)
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https://lup.lub.lu.se/record/331641
- author
- Gagliardi, L ; Orlandi, G ; Molina, Vicent LU ; Malmqvist, Per-Åke LU and Roos, Björn LU
- organization
- publishing date
- 2002
- type
- Contribution to journal
- publication status
- published
- subject
- in
- The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
- volume
- 106
- issue
- 32
- pages
- 7355 - 7361
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- wos:000177353700014
- scopus:0037104731
- ISSN
- 1520-5215
- DOI
- 10.1021/jp0256138
- 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
- 1aea4e3a-e02a-4d3d-b2e9-3d442c89b61d (old id 331641)
- date added to LUP
- 2016-04-01 16:05:29
- date last changed
- 2023-04-07 21:31:51
@article{1aea4e3a-e02a-4d3d-b2e9-3d442c89b61d,
abstract = {{The results of a theoretical study of the ground state, 1(1)A(g), and of the lowest B-1(u) states of trans-stilbene are presented. The vertical and adiabatic excitation energies of the lowest B-1(u) states have been computed using multiconfigurational SCF theory, followed by second-order perturbation. theory. It is shown that the two lowest excited states are separated by a small energy gap in the Franck-Condon region. They are the 1(1)B(u), characterized by the HOMO-->LUMO single excitation substantially localized on the ethylenic moiety, and the 2(1)B(u), formed by a combination,of one electron excitations localized mainly on the benzene rings. The most intense transition is found to be the lowest in energy when the interaction between different states is included at the level of second-order perturbation theory. The vibronic structure of emission and absorption spectra of the two lowest B-1(u) states have been determined within the Franck-Condon approximation. The spectrum calculated for the 1(1)B(u) state agrees with the experimental spectrum, while the low intensity band computed for the 2(1)B(u) state has no experimental counterpart. It is concluded that this band is buried in the strong 1(1)B(u) absorption and therefore not observed.}},
author = {{Gagliardi, L and Orlandi, G and Molina, Vicent and Malmqvist, Per-Åke and Roos, Björn}},
issn = {{1520-5215}},
language = {{eng}},
number = {{32}},
pages = {{7355--7361}},
publisher = {{The American Chemical Society (ACS)}},
series = {{The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory}},
title = {{Theoretical study of the lowest B-1(U) states of trans-stilbene}},
url = {{http://dx.doi.org/10.1021/jp0256138}},
doi = {{10.1021/jp0256138}},
volume = {{106}},
year = {{2002}},
}