A test of quantum transition state theory for a system with two degrees of freedom

摘要

A recently formulated quantum transition state theory is applied to scattering over an Eckart barrier coupled bilinearly to a harmonic mode. Results are compared with the numerically exact and the centroid density method computations of McRae et al. [J. Chem. Phys. 97, 7392 (1992)]. We find that quantum transition state theory is of comparable accuracy to the centroid approximation for all parameter ranges studied.