An ab initio investigation of the mechanisms of photodissociation in bromobenzene and iodobenzene
(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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- author
- Chen, Shu-Feng ; Liu, Feng-Yi and Liu, Ya-Jun LU
- organization
- publishing date
- 2009
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 131
- issue
- 12
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- wos:000270380300037
- scopus:70350103311
- pmid:19791878
- ISSN
- 0021-9606
- DOI
- 10.1063/1.3236845
- 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)
- id
- 9b08831f-e1c6-4088-89aa-02db4d8a3609 (old id 1489597)
- date added to LUP
- 2016-04-01 12:35:39
- date last changed
- 2023-01-03 18:48:17
@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 (AIP)}},
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}},
doi = {{10.1063/1.3236845}},
volume = {{131}},
year = {{2009}},
}