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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section09
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530. FALLOFF: Calculation of Fall-Off Curves for
Unimolecular and Termolecular Reactions through
Solution of the Master Equation (IBM Version)
*
Modified by Richard A. Shandross and Jack B. Howard,
Department of Chemical Engineering, Massachusetts
Institute of Technology, Cambridge, Massachusetts
02139, after Robert G. Gilbert, School of Chemistry,
University of Sydney, Sydney, N.S.W. 2006 Australia
(QCPE 460)
This is a conversion of QCPE 460 (FALLOFF) for use on
the IBM 4381 (VS FORTRAN, release 4.1). Several
improvements to the program have been made, most of
them minor. Three corrections had to be made in the
RRKM program. The first was to replace a pressure-
dependent factor in the denominator of the RRKM
integral with the required partition function, that of
the active modes of the unexcited reactant. Next, we
supplied a missing factor of 2 in the partition
function for 3-dimensional rotations. Last, we removed
a redundancy in the accounting for external rotations
in the calculation of the specific heat.
Further revision and changes to the program are as
follows:
1. The input formats for both RRKM and MASTER
programs have changed considerably.
2. RRKM can technically accept up to three
reaction channels, even though the output file
format statements are set up for the previously
allowed one or two channels.
3. Up to nine free internal rotations are
permitted, as compared with the original two.
4. Either two or three external dimensions may
be considered adiabatic.
5. Solutions of the master equation for more
than one temperature are allowed with a single
input file.
6. The output from RRKM lists relevant
thermodynamic parameters.
7. The output from MASTER no longer lists 1/N(E)
and now lists the collisional efficiency b and
the Lindemann-Hinshelwood broadening factor,
FLH.
FORTRAN 77 (IBM VS FORTRAN)
Lines of Code: 4720
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