Quantum Effects in Barrier Dynamics

Details Quantum Effects in Barrier Dynamics Quantum Effects in Barrier Dynamics

1995-12-14

arxiv.org/abs/chem-ph/9512007v1

Physics

Chemical Physics

22 pages, 2 Postscript figures; in press (Chem. Phys.)

Scientific paper

10.1016/0301-0104(95)00396-7

The dynamics near the top of a potential barrier is studied in the temperature region where quantum effects become important. The time evolution of the density matrix of a system that deviates initially from equilibrium in the vicinity of the barrier top but is in local equilibrium away from the barrier top is determined. Explicit results are given for a range of parameters where the nonequilibrium state is not affected by anharmonicities of the barrier potential except for the barrier height. In particular, for a system confined initially to one side of the barrier the relaxation to a quasi--stationary flux state is determined. The associated rate constant is evaluated and the relation to other rate formulas is discussed in detail.

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