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Spin-orbit ab initio investigation of the ultraviolet photolysis of diiodomethane
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
2007 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 8, no 6, 890-898 p.Article in journal (Refereed) Published
Abstract [en]

The UV photodissociation (<5 eV) of diiodomethane (CH(2)l(2)) is investigated by spin-orbit ab inito calculations. The experimentally observed photodissociation channels in the gas and condensed phases are clearly assigned by multi-state second-order multiconfigurational perturbation theory in conjunction with spin-orbit interaction through complete active space-state interaction potential energy curves. The calculated results indicate that the fast dissociations of the first two singlet states of CH(2)l(2) and CH(2)l-l lead to geminate-radical products, CH(2)l(+) +l(P-2(3/2)) or CH(2)l(+) + l*(P-2(1/2)). The recombination process from CH(2)l-l to CH(2)l(2) is explained by an isomerazation process and a secondary photodissociation reaction of CH(2)l-l. Finally, the study reveals that spin-orbits effects are sifnificant in the quantitative analysis of the electronic spectrum of the CH(2)l-l species.

Place, publisher, year, edition, pages
2007. Vol. 8, no 6, 890-898 p.
Keyword [en]
ab initio calculations, absorption, isomerization, photochemistry, reaction mechanisms
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-143892DOI: 10.1002/cphc.200600737PubMedID: 17352002OAI: oai:DiVA.org:uu-143892DiVA: diva2:392341
Available from: 2011-01-26 Created: 2011-01-25 Last updated: 2015-01-08Bibliographically approved

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