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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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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 (AIP)
external identifiers
  • scopus:2342484525
ISSN
0021-9606
DOI
10.1063/1.1667460
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
775f7163-8e0a-415e-993f-3728770dbb68 (old id 1457793)
date added to LUP
2016-04-01 11:58:53
date last changed
2022-01-26 21:06:07
@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 (AIP)}},
  series       = {{Journal of Chemical Physics}},
  title        = {{Photodissociation of Bromobenzene, Dibromobenzene, and 1,3,5-Tribromobenzene}},
  url          = {{http://dx.doi.org/10.1063/1.1667460}},
  doi          = {{10.1063/1.1667460}},
  volume       = {{120}},
  year         = {{2004}},
}