Spin-orbit ab initio investigation of the photolysis of bromoiodomethane
2006 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 7, no 4, 955-963 p.Article in journal (Refereed) Published
The photodissociation of bromoiodomethane has been investigated by spin-orbit ab initio calculations. The experimentally observed A- and B-bands and the corresponding photoproducts were assigned by multistate second-order multiconfigurationol perturbation theory in conjunction with spin-orbit interaction through complete active space state interaction potential energy curves, vertical excitation energies, and oscillator strengths of low-lying excited states. The present conclusions with respect to the dissociation process in the B-band are different compared with those of previous studies. The reaction between the iso-CH2,Br-I and iso-CH2I-Br species has also been studied. Finally, a set of stable excited states was identified for both isomers. These species might be of importance in the recombination process that follows the photodissociotion in a solvent.
Place, publisher, year, edition, pages
2006. Vol. 7, no 4, 955-963 p.
ab initio calculations, absorption, isomers, photochemistry, transition states
IdentifiersURN: urn:nbn:se:uu:diva-143896DOI: 10.1002/cphc.200500654PubMedID: 16596616OAI: oai:DiVA.org:uu-143896DiVA: diva2:394358