Predissociation of Chlorobenzene, beyond the pseudo-diatomic model
2008 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 456, no 4-6, 123-126 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2008. Vol. 456, no 4-6, 123-126 p.
IdentifiersURN: urn:nbn:se:uu:diva-96972DOI: 10.1016/j.cplett.2008.03.030ISI: 000255555400001OAI: oai:DiVA.org:uu-96972DiVA: diva2:171725