Detailed quantum transition state theory

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Abstract
The detailed quantum transition state theory (DQTST) is presented. It allows quantum effects to be obtained from greatly simplified calculations by applying boundary conditions corresponding to flux in the product direction at the transition state and solving for nonreactive scattering S‐matrix elements. These are used to obtain the reaction probability from specific initial states. It is compared to the transition state theory (TST) and the complete quantum calculations for the planar H+H2 reaction. The convergence of DQTST to the exact results is shown to be very good.