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.
Created:2010-05-01
Last updated:2013-09-04
Applications Database
