Semiclassical Surface Hopping Methods for Nonadiabatic Transitions in Condensed Phases

摘要: A semiclassical surface hopping method for the evaluation of rates and time dependent probabilities transitions between quantum states a molecule in condensed phase system is discussed. The procedure, which includes all phases prefactors, has been previously shown to provide accurate results wavefunctions model problems. It how this nonadiabatic propagator can be cast HK from. employed propagation density systems, expressions are derived transition probability different these systems. argued that need only considered short times most undergoing transitions, even if rate slow. This arises due decoherence effects loss correlation interstate coupling. expression often numerically simplified by employing approximations propagation. Results presented from calculations vibrational relaxation system. These investigate when valid.