Non-adiabatic dynamics with quasiclassical trajectories:a trajectory surface sliding method

Non-adiabatic dynamics with quasiclassical trajectories:a trajectory surface sliding method Fabrizio Esposito 1Instituto di Metodologie Inorganiche e dei Plasmi, Consiglio Nazionale delle Ricerche, (CNR- IMIP, via Amendola 122/D, 70126 Bari (Italy). e-mail: fabrizio.esposito@cnr.it A method for non-adiabatic dynamics using quasiclassical trajectories is proposed, based on the coherent propagation of eigenvectors of the diabatic potential matrix of the problem. The proposed method has the advantage of avoiding by construction the problem of frustrated hops. It treats the problem of multiple states with extreme simplicity. If the potential matrix is obtained by diatomics-in-molecule method with three body corrections added at the diabatic level, it can be directly used in the dynamics, without requiring any diabatization procedure. Various results for H++H2 system are presented in comparison with literature. Acknowledgements The support of European Space Agency (ESA ESTEC Contract 21790/08/NL/HE) and of 7FP Phys4Entry (Planetary Entry Integrated Models, n.242311) are acknowledged.