화학공학소재연구정보센터
Chemical Physics Letters, Vol.425, No.4-6, 225-228, 2006
An ab initio study of the excited states of the vinoxy radical
Ab initio potential energy surfaces and radial coupling matrix elements of the vinoxy radical have been calculated in a subspace of two active angles involved in the photodissociation process. A quasidiabatic scheme has been developed in the vicinity of the conical intersection and some implications on the possible photodissociation mechanism of vinoxy from different formation path have been discussed. (c) 2006 Elsevier B.V. All rights reserved.