Published December 8, 2004
| Published
Journal Article
Open
Multireference calculations of the phosphorescence and photodissociation of chlorobenzene
- Creators
- Liu, Ya-Jun
-
Persson, Petter
- Lunell, Sten
Chicago
An error occurred while generating the citation.
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.
Additional Information
© 2004 American Institute of Physics. Received 30 June 2004; accepted 7 September 2004. The Swedish Research Council (VR) and the Magnus Bergvall Foundation are gratefully acknowledged for financial support. The Swedish National Supercomputer Center (NSC) is acknowledged for generous grants of computer resources. The authors wish to thank Dr. Chi-Kung Ni and Professor KeLi Han for helpful discussions about the photodissociation channels.Attached Files
Published - LIUjcp04.pdf
Files
LIUjcp04.pdf
Files
(376.2 kB)
| Name | Size | Download all |
|---|---|---|
|
md5:d4789c17fe74979caa46110a0c8fbe42
|
376.2 kB | Preview Download |
Additional details
- Eprint ID
- 3008
- Resolver ID
- CaltechAUTHORS:LIUjcp04
- Created
-
2006-05-11Created from EPrint's datestamp field
- Updated
-
2021-11-08Created from EPrint's last_modified field