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Yonggang Yang and Oliver Kühn Path integral approach to the calculation of reaction rates for a reaction coordinate coupled to a dual harmonic bath International Journal of Quantum Chemistry 113

Article first published online: 23 FEB 2012 | DOI: 10.1002/qua.24013

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A new path integral method for the numerical calculation of quantum canonical reaction rate constants is presented. It is designed for complex molecular systems that can be partitioned into a reaction coordinate coupled to an intramolecular and an intermolecular heat bath. An initial application to the H/D-transfer in 6-aminofulvene-1-aldimine is discussed.

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