Skip to main content

Lund University Publications

LUND UNIVERSITY LIBRARIES

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)
Please use this url to cite or link to this publication:
author
; ; ; and
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 Inc.
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
2023-01-03 08:08:18
@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}},
  keywords     = {{states; transition; photochemistry; isomers; ab initio calculations; absorption}},
  language     = {{eng}},
  number       = {{4}},
  pages        = {{955--963}},
  publisher    = {{John Wiley & Sons Inc.}},
  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}},
}