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Photodissociation of Bromobenzene, Dibromobenzene, and 1,3,5-Tribromobenzene

Liu, Y.-J.; Persson, Petter LU ; Karlsson, H. O.; Lunell, S.; Kadi, M.; Karlsson, D. and Davidsson, J. (2004) In Journal of Chemical Physics 120(14). p.6502-6509
Abstract
Quantum chemical calculations have been performed on the ground state and several low-lying excited states of bromobenzene, ortho-, meta-, and para-dibromobenzene, and 1,3,5-tribromobenzene using high-level ab initio and hybrid density-functional methods. Experimental observations of ultrafast predissociation in these molecules are clarified from extensive theoretical information about all low-energy potential-energy curves together with symmetry arguments. The intriguing observation that o- and m-dibromobenzene have two ultrafast predissociation channels while bromobenzene, p-dibromobenzene, and 1,3,5-tribromobenzene only have one such channel is explained from the calculated potential-energy curves. These show that the lowering of... (More)
Quantum chemical calculations have been performed on the ground state and several low-lying excited states of bromobenzene, ortho-, meta-, and para-dibromobenzene, and 1,3,5-tribromobenzene using high-level ab initio and hybrid density-functional methods. Experimental observations of ultrafast predissociation in these molecules are clarified from extensive theoretical information about all low-energy potential-energy curves together with symmetry arguments. The intriguing observation that o- and m-dibromobenzene have two ultrafast predissociation channels while bromobenzene, p-dibromobenzene, and 1,3,5-tribromobenzene only have one such channel is explained from the calculated potential-energy curves. These show that the lowering of point-group symmetry from C2v to Cs along the main photodissociation reaction coordinate, which only occurs in o- and m-dibromobenzene, opens up a new predissociation channel. Dynamical quantum simulations based on the calculated potential-energy curves are used to estimate the coupling strength at the intersystem crossing point in bromobenzene. ©2004 American Institute of Physics. (Less)
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author
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
120
issue
14
pages
6502 - 6509
publisher
American Institute of Physics
external identifiers
  • scopus:2342484525
ISSN
0021-9606
DOI
10.1063/1.1667460
language
English
LU publication?
no
id
775f7163-8e0a-415e-993f-3728770dbb68 (old id 1457793)
date added to LUP
2009-08-28 12:41:16
date last changed
2017-06-11 03:32:53
@article{775f7163-8e0a-415e-993f-3728770dbb68,
  abstract     = {Quantum chemical calculations have been performed on the ground state and several low-lying excited states of bromobenzene, ortho-, meta-, and para-dibromobenzene, and 1,3,5-tribromobenzene using high-level ab initio and hybrid density-functional methods. Experimental observations of ultrafast predissociation in these molecules are clarified from extensive theoretical information about all low-energy potential-energy curves together with symmetry arguments. The intriguing observation that o- and m-dibromobenzene have two ultrafast predissociation channels while bromobenzene, p-dibromobenzene, and 1,3,5-tribromobenzene only have one such channel is explained from the calculated potential-energy curves. These show that the lowering of point-group symmetry from C2v to Cs along the main photodissociation reaction coordinate, which only occurs in o- and m-dibromobenzene, opens up a new predissociation channel. Dynamical quantum simulations based on the calculated potential-energy curves are used to estimate the coupling strength at the intersystem crossing point in bromobenzene. ©2004 American Institute of Physics.},
  author       = {Liu, Y.-J. and Persson, Petter and Karlsson, H. O. and Lunell, S. and Kadi, M. and Karlsson, D. and Davidsson, J.},
  issn         = {0021-9606},
  language     = {eng},
  number       = {14},
  pages        = {6502--6509},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Photodissociation of Bromobenzene, Dibromobenzene, and 1,3,5-Tribromobenzene},
  url          = {http://dx.doi.org/10.1063/1.1667460},
  volume       = {120},
  year         = {2004},
}