Publications [#315743] of Peng Zhang

Journal Articles

1. Zhang, P; Irle, S; Morokuma, K; Tschumper, GS, Ab initio theoretical studies of potential energy surfaces in the photodissociation of the vinyl radical. I. Ã state dissociation, Journal of Chemical Physics, vol. 119 no. 13 (October, 2003), pp. 6524-6538, AIP Publishing, ISSN 0021-9606 [doi]
   (last updated on 2026/01/18)

   Abstract:
   The mechanism of photodissociation of the vinyl radical, C 2H3 was studied with high-level ab initio methods. Geometry optimizations of stationary points and surface crossing seams were performed with complete active space self-consistent field method. Both internal conversion and intersystem crossing channels which bring the excited vinyl radical down to ground state potential energy surface were identified.