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Salvatore Mandrà, Stéphanie Valleau and Michele Ceotto Deep nuclear resonant tunneling thermal rate constant calculations International Journal of Quantum Chemistry 113

Version of Record online: 28 FEB 2013 | DOI: 10.1002/qua.24395

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Calculations of thermal rate constants in deep tunneling regimes remain a computationally challenging problem, even for one-dimensional systems. Here, a fast and robust time-independent algorithm for arbitrary one-dimensional potentials is presented. The method is able to deal with extreme resonance conditions, where several quasi-bound states are present and the standard log-derivative method fails. The generalization to multi-channel scattering is reported and an implementation of the method using Mathematica is included in the supplementary materials.

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