Date Published:

MAR 3

Abstract:

The photodissociation of F-2 in a lattice model of 255 argon atoms is studied using Tully's semiclassical `surface hopping' approach. The DIM method is used to model the 36 relevant potential energy surfaces and the nonadiabatic couplings between them. The photoexcitation is modeled by vertical promotion of the F-2 into the (1)Pi(u) state. It is found that early dynamics following excitation leads to rapid build-up of the g states population, and around t approximate to 50 fs the (total) g and u populations are roughly equal. Matrix-induced nonadiabatic transitions between u and g states cause the effect, and are briefly discussed. (C) 2008 Elsevier B.V. All rights reserved.