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Multireference Calculations of the Phosphorescence and Photodissociation of Chlorobenzene

Liu, Y.-J.; Persson, Petter LU and Lunell, S. (2004) In Journal of Chemical Physics 121(22). p.11000-11006
Abstract
Multireference complete active space self-consistent-field (CASSCF) and multireference CASSF second-order perturbation theory (MSCASPT2) calculations were performed on the ground state and a number of low-lying excited singlet and triplet states of chlorobenzene. The dual phosphorescence observed experimentally is clearly explained by the MSCASPT2 potential-energy curves. Experimental findings regarding the dissociation channels of chlorobenzene at 193, 248, and 266 nm are clarified from extensive theoretical information including all low-energy potential-energy curves.
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author
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
121
issue
22
pages
11000 - 11006
publisher
American Institute of Physics
external identifiers
  • scopus:11144351853
ISSN
0021-9606
DOI
10.1063/1.1810135
language
English
LU publication?
no
id
d965feac-5aa2-449f-8126-46bc70f5c42f (old id 1457781)
date added to LUP
2009-08-31 09:48:44
date last changed
2017-01-01 04:30:12
@article{d965feac-5aa2-449f-8126-46bc70f5c42f,
  abstract     = {Multireference complete active space self-consistent-field (CASSCF) and multireference CASSF second-order perturbation theory (MSCASPT2) calculations were performed on the ground state and a number of low-lying excited singlet and triplet states of chlorobenzene. The dual phosphorescence observed experimentally is clearly explained by the MSCASPT2 potential-energy curves. Experimental findings regarding the dissociation channels of chlorobenzene at 193, 248, and 266 nm are clarified from extensive theoretical information including all low-energy potential-energy curves.},
  author       = {Liu, Y.-J. and Persson, Petter and Lunell, S.},
  issn         = {0021-9606},
  language     = {eng},
  number       = {22},
  pages        = {11000--11006},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Multireference Calculations of the Phosphorescence and Photodissociation of Chlorobenzene},
  url          = {http://dx.doi.org/10.1063/1.1810135},
  volume       = {121},
  year         = {2004},
}