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Photodissociation o...
Photodissociation of Bromobenzene, Dibromobenzene, and 1,3,5-Tribromobenzene
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- Liu, Ya-Jun (author)
- Uppsala universitet,Kvantkemi
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- Persson, Petter (author)
- Uppsala universitet,Kvantkemi
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- Karlsson, Hans O. (author)
- Uppsala universitet,Kvantkemi
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- Lunell, Sten (author)
- Uppsala universitet,Kvantkemi
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- Kadi, Malin (author)
- Uppsala universitet,Fysikalisk-kemiska institutionen
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- Karlsson, Daniel (author)
- Uppsala universitet,Fysikalisk-kemiska institutionen
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- Davidsson, Jan (author)
- Uppsala universitet,Fysikalisk kemi
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(creator_code:org_t)
- AIP Publishing, 2004
- 2004
- English.
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In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 120:14, s. 6502-
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
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- 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.
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- ref (subject category)
- art (subject category)
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