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An ab initio investigation of the mechanisms of photodissociation in bromobenzene and iodobenzene

Chen, Shu-Feng; Liu, Feng-Yi and Liu, Ya-Jun LU (2009) In Journal of Chemical Physics 131(12).
Abstract
In concert with the latest experiment of velocity imaging technique [X. P. Zhang et al., ChemPhysChem 9, 1130 (2008)], quantum chemical calculations with relativistic effect were performed on the photodissociation of bromobenzene (BrPh) and iodobenzene (IPh) at 266 nm. The method of multistate second order multiconfigurational perturbation theory in conjunction with spin-orbit interaction through complete active space state interaction was employed to calculate the potential energy curves for the ground and low-lying excited states of BrPh and IPh along their photodissociation reaction coordinates. The dissociation mechanisms with products of X(P-2(3/2)) and X*(P-2(1/2)) (X = Br, I) states were clarified. (C) 2009 American Institute of... (More)
In concert with the latest experiment of velocity imaging technique [X. P. Zhang et al., ChemPhysChem 9, 1130 (2008)], quantum chemical calculations with relativistic effect were performed on the photodissociation of bromobenzene (BrPh) and iodobenzene (IPh) at 266 nm. The method of multistate second order multiconfigurational perturbation theory in conjunction with spin-orbit interaction through complete active space state interaction was employed to calculate the potential energy curves for the ground and low-lying excited states of BrPh and IPh along their photodissociation reaction coordinates. The dissociation mechanisms with products of X(P-2(3/2)) and X*(P-2(1/2)) (X = Br, I) states were clarified. (C) 2009 American Institute of Physics. [doi:10.1063/1.3236845] (Less)
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Contribution to journal
publication status
published
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in
Journal of Chemical Physics
volume
131
issue
12
publisher
American Institute of Physics
external identifiers
  • wos:000270380300037
  • scopus:70350103311
ISSN
0021-9606
DOI
10.1063/1.3236845
language
English
LU publication?
yes
id
9b08831f-e1c6-4088-89aa-02db4d8a3609 (old id 1489597)
date added to LUP
2009-10-22 10:31:31
date last changed
2017-08-27 04:25:39
@article{9b08831f-e1c6-4088-89aa-02db4d8a3609,
  abstract     = {In concert with the latest experiment of velocity imaging technique [X. P. Zhang et al., ChemPhysChem 9, 1130 (2008)], quantum chemical calculations with relativistic effect were performed on the photodissociation of bromobenzene (BrPh) and iodobenzene (IPh) at 266 nm. The method of multistate second order multiconfigurational perturbation theory in conjunction with spin-orbit interaction through complete active space state interaction was employed to calculate the potential energy curves for the ground and low-lying excited states of BrPh and IPh along their photodissociation reaction coordinates. The dissociation mechanisms with products of X(P-2(3/2)) and X*(P-2(1/2)) (X = Br, I) states were clarified. (C) 2009 American Institute of Physics. [doi:10.1063/1.3236845]},
  author       = {Chen, Shu-Feng and Liu, Feng-Yi and Liu, Ya-Jun},
  issn         = {0021-9606},
  language     = {eng},
  number       = {12},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {An ab initio investigation of the mechanisms of photodissociation in bromobenzene and iodobenzene},
  url          = {http://dx.doi.org/10.1063/1.3236845},
  volume       = {131},
  year         = {2009},
}