Nonadiabatic processes in solution: molecular dynamics and surface hopping Original Research Article

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 diabatic basis is introduced and a first example about the azomethane photochemistry and the possibility of future applications are briefly presented.