화학공학소재연구정보센터
Chemical Physics Letters, Vol.480, No.1-3, 62-66, 2009
Product vibrational distributions in CH3Br photodissociation
We performed a theoretical study of the photodissociation dynamics of CH3Br in the (A) over tilde band using a wavepacket propagation technique on coupled ab initio potential energy surfaces corresponding to the (3)Q(1) and (1)Q(1) states correlated at large distance with the Br ground spin-orbit state, as well as the (3)Q(0) and 4E states correlated to the excited one. The methyl umbrella vibrational product state distributions are found in very good agreement with experimental results. They are hotter for Br than for Br*, and this is related to the shapes of the (3)Q(0) and (1)Q(1) potentials. (C) 2009 Elsevier B.V. All rights reserved.