Nonadiabatic processes in solution: molecular dynamics and surface hopping

In this paper we present a technique to simulate nonadiabatic dynamics in solution, combining classical Molecular Dynamics with the Surface Hopping algorithm. In this way we can investigate the mechanism of the photochemical reactions in solution and the role played by the solvent. The evolution of the electronic wavefunction in a diabetic basis is introduced and a first example about the azomethane photochemistry and the possibility of future applications are briefly presented. (C) 1999 Elsevier Science B.V. All rights reserved.