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QCPE
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Main / Catalog / Section11
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QCMP020. TGAP-PC: Estimation of Gas-Phase
Thermokinetic Parameters
by Ursula Klages, Wolfgang Schleker, and Jörg
Fleischhauer, Lehrgebiet Theoretische Chemie,
RWTH, Prof.-Pirlet-Strasse 1, Aachen,
Germany, after TGAP (QCPE 244) by Maria Ramos
Martinez, McDonnell Douglas Astronautics Co.,
Huntington Beach, California 92647
The increased emphasis in recent years on
high-level materialperformance and
controlled chemical reactions has intensified
the need for versatile analytical programs
capable of estimating the thermodynamic and
kinetic properties of compounds. Moreover,
there are more specific reasons why these
capabilities are important. First, the size,
cost and purity of the sample and the expense
and time required for measurement of the data
are frequently excessive.Second, an
accurate thermokinetic computational method
can serve as a material screening device and
predictive tool for estimating the properties
of promising new compounds and postulated
chemical structures.
The computation of the thermodynamic
properties in this computer program is based
on the principle of additivity of group
properties developed by Benson and coworkers.
This method was selected for its
applicability to both chemical thermodynamics
and kinetics and its accuracy and versatility
in handling gas molecules with complex
functional groups using only very simple
molecular structural data as input.
FORTRAN 77 (Microsoft FORTRAN)
Lines of Code: 6700
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