The efficient computation of transition state resonances and reaction rates from a quantum normal form

Roman Schubert; Holger Waalkens; Stephen Wiggins

doi:10.1103/physrevlett.96.218302

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The efficient computation of transition state resonances and reaction rates from a quantum normal form

Roman Schubert·Holger Waalkens·Stephen Wiggins

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Abstract

A quantum version of a recent formulation of transition state theory in {\em phase space} is presented. The theory developed provides an algorithm to compute quantum reaction rates and the associated Gamov-Siegert resonances with very high accuracy. The algorithm is especially efficient for multi-degree-of-freedom systems where other approaches are no longer feasible.

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Roman Schubert, Holger Waalkens, Stephen Wiggins. 2005-10-14. The efficient computation of transition state resonances and reaction rates from a quantum normal form. https://doi.org/10.1103/physrevlett.96.218302

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