Skip to main content

Lund University Publications

LUND UNIVERSITY LIBRARIES

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.
Please use this url to cite or link to this publication:
author
; and
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 (AIP)
external identifiers
  • scopus:11144351853
  • pmid:15634049
ISSN
0021-9606
DOI
10.1063/1.1810135
language
English
LU publication?
no
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
id
d965feac-5aa2-449f-8126-46bc70f5c42f (old id 1457781)
date added to LUP
2016-04-01 11:44:53
date last changed
2025-10-14 10:41:26
@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 (AIP)}},
  series       = {{Journal of Chemical Physics}},
  title        = {{Multireference Calculations of the Phosphorescence and Photodissociation of Chlorobenzene}},
  url          = {{http://dx.doi.org/10.1063/1.1810135}},
  doi          = {{10.1063/1.1810135}},
  volume       = {{121}},
  year         = {{2004}},
}