Mixed semiclassical initial value representation time-averaging propagator for spectroscopic calculations

摘要: A mixed semiclassical initial value representation expression for spectroscopic calculations is derived. The formulation takes advantage of the time-averaging filtering and hierarchical properties different trajectory based propagation methods. separable approximation then introduced that greatly reduces (about an order magnitude) computational cost compared with a full Herman-Kluk calculation same systems. exact harmonic case it tested numerically Morse potential coupled to one or two additional degrees freedom. Results are quantum wavepacket propagations. We found peak positions approximations be always in very good agreement calculations, while overtone intensities lower respect ones. Given reduced effort required by this new approximation, we believe present method make available higher dimensional systems than accessible before.