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Multireference calculations of the phosphorescence and photodissociation of chlorobenzene

Liu, Ya-Jun and Persson, Petter and Lunell, Sten (2004) Multireference calculations of the phosphorescence and photodissociation of chlorobenzene. Journal of Chemical Physics, 121 (22). pp. 11000-11006. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:LIUjcp04

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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.


Item Type:Article
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.
Subject Keywords:organic compounds; phosphorescence; photodissociation; molecule-photon collisions; SCF calculations; perturbation theory; ground states; excited states; potential energy surfaces
Record Number:CaltechAUTHORS:LIUjcp04
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:LIUjcp04
Alternative URL:http://dx.doi.org/10.1063/1.1810135
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:3008
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:11 May 2006
Last Modified:26 Dec 2012 08:52

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