Quantized VTST calculation

In this section, we provide details of methods used in computations of quantities needed in quantized VTST rate constant calculations. We start by discussing methods used to define dividing surfaces. As the reaction path plays an important role in parameterizing dividing surfaces, we first describe methods for its evaluation. We then discuss calculations of partition functions and numbers of states needed in the rate constant calculations. 

In our own applications of VTST to bimolecular reactions we have also used the "quantum mechanical" formulation of section II.A in which internal states are quantized (quasiclassically) and tunneling effects are included (quantum mechanically or semiclassically). We have compared the rate constants calculated by our quantized formulation, with and without tunneling corrections, to accurate quantum mechanical equilibrium rate constants for the same assumed potential energy surfaces for several collinear reactions and one three-dimensional reaction.This work, reviewed elsewhere,shows that ... 

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