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Ab initio study of the photodissociation of nitrosoalkanes and nitrosamines

By R. Cimiraglia, M. Persico and J. Tomasi

Abstract

The primary step of the photodissociation in CH3N0 and NH2NO has been investigated by ab initio SCF-CI techniques.\ud The first singlet excited state presents a barrier along the dissociation coordinate both for CH3N0 and for the planar form\ud of NH2N0. However, NH2N0 prefers a twisted and pyramidalized structure in SI, with no barrier to dissociation. These\ud features of the SI surface explain the observation of a vibrational structure in the n - T* spectrum of (CH3)2NN0, dominate\ud the dissociation mechanism (vibrational predissociation vs. intersystem crossing or internal conversion), and may influence\ud the quantum yields in the condensed phase

Year: 1985
OAI identifier: oai:iris.unife.it:11392/1808738
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