Photodissociation of Bromobenzene, Dibromobenzene, and 1,3,5-Tribromobenzene
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1457793
- author
- Liu, Y.-J. ; Persson, Petter LU ; Karlsson, H. O. ; Lunell, S. ; Kadi, M. ; Karlsson, D. and Davidsson, J.
- publishing date
- 2004
- 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}}, }