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Predissociation of Chlorobenzene, beyond the pseudo-diatomic model
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- Borg, O. Anders (author)
- Uppsala universitet,Kvantkemi
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- Karlsson, Daniel (author)
- Uppsala universitet,Institutionen för fotokemi och molekylärvetenskap
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- Isomäki-Krondahl, Magnus (author)
- Uppsala universitet,Kvantkemi
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- Elsevier BV, 2008
- 2008
- English.
- In: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 456:4-6, s. 123-126
- Journal article (peer-reviewed)
Abstract
Subject headings
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- Dissociation of chlorobenzene via the lowest singlet excited state has been investigated by means of pump-probe femtosecond spectroscopy and spin-orbit corrected ab initio quantum chemistry. We have found that the so far accepted model with a (1)pi pi* -> (3)pi/n sigma* reaction mechanism has to be amended. We suggest that the mechanism goes via a transition from (1)pi pi* to a pi sigma* state that is to 90% a singlet. Further, three nuclear degrees of freedom required to describe the dissociation have been defined.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- Chemistry
- Kemi
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- ref (subject category)
- art (subject category)
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- Lunell, Sten
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