NUMERICAL SIMULATION OF MOLECULAR SYSTEMS. THE DETERMINATION OF THERMOCHEMICAL PROPERTIES‡
- 1 December 1990
- journal article
- research article
- Published by Taylor & Francis in Chemical Engineering Communications
- Vol. 98 (1), 173-185
- https://doi.org/10.1080/00986449008911568
Abstract
Numerical simulation can play a significant role in the determination of thermodynamic properties of molecules. It is now possible to calculate heats of formation, entropies and heat capacities that are of comparable accuracy to experimental values. The method of choice for such calculations is ab initio molecular orbital theory. The use of this method to obtain thermodynamic quantities and its specific application to the calculation of the relative energies of diaminobenzene isomers are described. A second application is the calculation of heats of formation for the common Freon®'s F11 (CFCl3) and F12 (CF2C12). The calculated values for the ΔHf°'s agree with the revised JANAF results and experimental equilibrium measurements but do not agree with other standard tabulations.Keywords
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