Multireference Calculations of the Phosphorescence and Photodissociation of Chlorobenzene
(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:
https://lup.lub.lu.se/record/1457781
- author
- Liu, Y.-J. ; Persson, Petter LU and Lunell, S.
- publishing date
- 2004
- 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
- 2022-02-10 20:58:04
@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}}, }