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Spin-orbit ab initio investigation of the photolysis of bromoiodomethane

Liu, Ya-Jun LU ; Ajitha, D ; Krogh, Jesper Wisborg LU ; Tarnovsky, AN and Lindh, Roland LU (2006) In ChemPhysChem 7(4). p.955-963
Abstract
The photodissociation of bromoiodomethane has been investigated by spin-orbit ab initio calculations. The experimentally observed A- and B-bands and the corresponding photoproducts were assigned by multistate second-order multiconfigurationol perturbation theory in conjunction with spin-orbit interaction through complete active space state interaction potential energy curves, vertical excitation energies, and oscillator strengths of low-lying excited states. The present conclusions with respect to the dissociation process in the B-band are different compared with those of previous studies. The reaction between the iso-CH2,Br-I and iso-CH2I-Br species has also been studied. Finally, a set of stable excited states was identified for both... (More)
The photodissociation of bromoiodomethane has been investigated by spin-orbit ab initio calculations. The experimentally observed A- and B-bands and the corresponding photoproducts were assigned by multistate second-order multiconfigurationol perturbation theory in conjunction with spin-orbit interaction through complete active space state interaction potential energy curves, vertical excitation energies, and oscillator strengths of low-lying excited states. The present conclusions with respect to the dissociation process in the B-band are different compared with those of previous studies. The reaction between the iso-CH2,Br-I and iso-CH2I-Br species has also been studied. Finally, a set of stable excited states was identified for both isomers. These species might be of importance in the recombination process that follows the photodissociotion in a solvent. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
states, transition, photochemistry, isomers, ab initio calculations, absorption
in
ChemPhysChem
volume
7
issue
4
pages
955 - 963
publisher
John Wiley & Sons
external identifiers
  • wos:000236838000027
  • scopus:33645885033
ISSN
1439-7641
DOI
10.1002/cphc.200500654
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039), Chemical Physics (S) (011001060)
id
1b92e4c6-f07d-4636-b664-d403a5fbb584 (old id 414153)
date added to LUP
2016-04-01 12:24:47
date last changed
2020-01-12 09:47:08
@article{1b92e4c6-f07d-4636-b664-d403a5fbb584,
  abstract     = {The photodissociation of bromoiodomethane has been investigated by spin-orbit ab initio calculations. The experimentally observed A- and B-bands and the corresponding photoproducts were assigned by multistate second-order multiconfigurationol perturbation theory in conjunction with spin-orbit interaction through complete active space state interaction potential energy curves, vertical excitation energies, and oscillator strengths of low-lying excited states. The present conclusions with respect to the dissociation process in the B-band are different compared with those of previous studies. The reaction between the iso-CH2,Br-I and iso-CH2I-Br species has also been studied. Finally, a set of stable excited states was identified for both isomers. These species might be of importance in the recombination process that follows the photodissociotion in a solvent.},
  author       = {Liu, Ya-Jun and Ajitha, D and Krogh, Jesper Wisborg and Tarnovsky, AN and Lindh, Roland},
  issn         = {1439-7641},
  language     = {eng},
  number       = {4},
  pages        = {955--963},
  publisher    = {John Wiley & Sons},
  series       = {ChemPhysChem},
  title        = {Spin-orbit ab initio investigation of the photolysis of bromoiodomethane},
  url          = {http://dx.doi.org/10.1002/cphc.200500654},
  doi          = {10.1002/cphc.200500654},
  volume       = {7},
  year         = {2006},
}