We present the bipolar reaction path Hamiltonian (BRPH) approach for calculating stationary state wave functions and nonadiabatic state-to-state reaction probabilities of a multi-dimensional reactive scattering system. This work builds upon the counter-propagating wave methodology (CPWM), developed by Poirier and co-workers, and involves the expansion of multi-dimensional stationary scattering wave functions in terms of coupled 1D channel scattering amplitudes and adiabatic vibrational eigenstates.  We consider the case of inelastic scattering, where nonadiabatic coupling along the reaction coordinate leads to the reorganization of vibrational energy. Benchmark results are presented for several scattering systems, and we compare the performance of BRPH calculations with conventional discrete variable representation (DVR) methods.

Bipolar reaction path Hamiltonian (BRPH) approach for reactive scattering problems

243rd National Meeting (2012)

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