Quantum phase-space function formulation of reactive flux theory

Barik, Debashis ; Banik, Suman Kumar ; Ray, Deb Shankar (2003) Quantum phase-space function formulation of reactive flux theory The Journal of Chemical Physics, 119 (2). pp. 680-695. ISSN 0021-9606

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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v119/i2/p680_...

Related URL: http://dx.doi.org/10.1063/1.1579473


On the basis of a coherent-state representation of the quantum noise operator and an ensemble averaging procedure a scheme for quantum Brownian motion has been proposed recently [Banerjee et al., Phys. Rev. E 65, 021109 (2002); 66, 051105 (2002)]. We extend this approach to formulate reactive flux theory in terms of quantum phase space distribution functions and to derive a time-dependent quantum transmission coefficient-a quantum analog of the classical Kramers-Grote-Hynes coefficient in the spirit of Kohen and Tannor's classical formulation. The theory is valid for arbitrary noise correlation and temperature. The specific forms of this coefficient in the Markovian as well as in the non-Markovian limits have been worked out in detail for the intermediate to strong damping regimes with an analysis of quantum effects. While the classical transmission coefficient is independent of temperature, its quantum counterpart has significant temperature dependence particularly in the low-temperature regime.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
Keywords:Quantum Theory; Brownian Motion; Reaction Kinetics Theory
ID Code:69921
Deposited On:12 Nov 2011 11:34
Last Modified:18 May 2016 16:12

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