Quantum phase space function formulation of reactive flux theory

Details Quantum phase space function formulation of reactive flux theory Quantum phase space function formulation of reactive flux theory

2003-03-17

arxiv.org/abs/cond-mat/0303319v1

J. Chem. Phys. 119 (2003) 680

Physics

Condensed Matter

Statistical Mechanics

20 pages, 10 figures, RevTex4

Scientific paper

10.1063/1.1579473

On the basis of a coherent state representation of quantum noise operator and an ensemble averaging procedure a scheme for quantum Brownian motion has been proposed recently [Banerjee {\it et al}, Phys. Rev. E {\bf65}, 021109 (2002); {\bf66}, 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 analogue of 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 intermediate to strong damping regime 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.

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