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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 |