Calculation of molecular thermochemical data and their availability in databases

Goos, Elke and Lendvay, György (2013) Calculation of molecular thermochemical data and their availability in databases. In: Cleaner Combustion: Developing Detailed Chemical Kinetic Models. Springer, London, pp. 515-547. ISBN 978-1-4471-5306-1

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Abstract

Thermodynamic properties of molecules can be obtained by experiment, by statistical mechanics in conjunction with electronic structure theory and by empirical rules like group additivity. The latter two methods are briefly re-viewed in this chapter. The overview of electronic structure methods is intended for readers less experienced in electronic structure theory and focuses on concepts without going into mathematical details. This is followed by a brief description of group additivity schemes; finally, an overview of databases listing reliable thermochemical data is given.

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