We apply the recently developed Liouville space hierarchical equations of motion (HEOM) method to calculate the quantum rate dynamics for a model system of proton transfer reaction in condensed phase, which consist of a double well coupled to a harmonic bath with the Debye spectral density. The HEOM method provides a new way to directly calculate nonequilibrium reduced system dynamics, and the calculated reaction rate constants compare well with previous numerical exact results. The HEOM method also allows us to perform long time simulations, which enables systematic studies of the reaction dynamics at low frictions. The applicability of perturbative quantum master equations at various orders is also investigated by comparing with numerical exact HEOM results.
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7 April 2009
Research Article|
April 02 2009
Quantum rate dynamics for proton transfer reactions in condensed phase: The exact hierarchical equations of motion approach Available to Purchase
Liping Chen;
Liping Chen
Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry,
Chinese Academy of Sciences
, Zhongguancun, Beijing 100190, China
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Liping Chen
Qiang Shi
a)
Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry,
Chinese Academy of Sciences
, Zhongguancun, Beijing 100190, China
a)
Electronic mail: [email protected].
J. Chem. Phys. 130, 134505 (2009)
Article history
Received:
January 21 2009
Accepted:
February 18 2009
Citation
Liping Chen, Qiang Shi; Quantum rate dynamics for proton transfer reactions in condensed phase: The exact hierarchical equations of motion approach. J. Chem. Phys. 7 April 2009; 130 (13): 134505. https://doi.org/10.1063/1.3097128
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