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QCMP104. Time-Dependent Master Equation
Calculations
by Robert L. Jackson, IBM Almaden Research Center, San
Jose, California 95120-6099
This program solves a time-dependent master equation to
calculate reaction probabilities for non-thermally
activated unimolecular reaction systems. Specifically,
the program calculates the probability that a non-
thermally activated ensemble of molecules will undergo
a statistical unimolecular reaction rather than be
collisionally deactivated in the presence of a bath
gas. The probability of reaction is obtained for a
chosen bath gas temperature and pressure. State
densities and RRKM rate constants as a function of
energy for the reactant are required as inputs. These
may be obtained from any available RRKM programs (such
as QCPE 460).
The program may be used for a variety of non-thermally
activated systems where statistical rate theory is
applicable. The types of reactions which may be
treated include:
1. Photochemical activation processes
where the reactant is excited electronically and then
undergoes internal conversion to produce a highly
vibrationally excited reactant in the ground
electronic state.
2. Overtone activation processes in
which a vibrationally excited reactant is formed via
direct excitation of a high-lying overtone of a C-H
stretching vibration.
3. Photochemical reaction systems in
which the product of a photodissociation reaction
retains enough of the initial excitation energy to
undergo a secondary statistical dissociation process
spontaneously.
4. Chemical activation systems in
which a vibrationally excited reactant is formed via a
biomolecular reaction.
Lines of Code: 1045
FORTRAN
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