Software SC-IVR | EGI Applications Database

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Name:SC-IVR

Description:SC-IVR

Abstract:Semiclassical (SC) initial value representation (IVR) methods are used to calculate the thermal rate coefficents for the gasphase reaction (like H+H2, N+N2, O+O3). This program use Cartesian coordinates in the full space to carry out the calculations; it does not invoke the conservation of total angular momentum J to reduce the problem to fewer degrees of freedom and solve the problem separately for each value of J, as is customary in quantum mechanical treatments. The behaviours of the SCIVR methodology are: first we used the semiclassical coherentstate propagator of Herman Kluk (HK). Second, the Bolzmannized flux operator can be tuned continuosly between the traditional halfsplit and Kubo forms. Third, the normalization integral is express in terms of simple constrained partition functions.