论文信息 - Path integral representation of the reaction rate constant in quantum mechanical transition state theory

Path integral representation of the reaction rate constant in quantum mechanical transition state theory

Feynman’s path integral representation of the Boltzmann operator e−βH is used to express the rate constant of a recently formulated quantum mechanical version of transition state theory. By evaluating the path integral in two separate stages, one is able to interpret the result as a generalization of a model suggested several years ago by Johnston and Rapp for handling the nonseparable aspect of tunneling in transition state theory. A Fourier series expansion of the path integral is also developed, and this approach has promise for direct numerical evaluation of the quantum rate expression.

W. Miller

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