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- Borg, O. AndersUppsala universitet,Kvantkemi (author)
Predissociation of Chlorobenzene, beyond the pseudo-diatomic model
- Article/chapterEnglish2008
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- Elsevier BV,2008
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- LIBRIS-ID:oai:DiVA.org:uu-96972
- https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-96972URI
- https://doi.org/10.1016/j.cplett.2008.03.030DOI
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- Language:English
- Summary in:English
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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.
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- NATURVETENSKAP Kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences hsv//eng
- Chemistry
- Kemi
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- Karlsson, DanielUppsala universitet,Institutionen för fotokemi och molekylärvetenskap (author)
- Isomäki-Krondahl, MagnusUppsala universitet,Kvantkemi (author)
- Davidsson, JanUppsala universitet,Institutionen för fotokemi och molekylärvetenskap(Swepub:uu)jandavid (author)
- Lunell, StenUppsala universitet,Kvantkemi(Swepub:uu)stenlune (author)
- Uppsala universitetKvantkemi (creator_code:org_t)
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- In:Chemical Physics Letters: Elsevier BV456:4-6, s. 123-1260009-26141873-4448
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