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Calculation of Molecular Thermochemical Data and Their Availability in Databases

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Cleaner Combustion

Part of the book series: Green Energy and Technology ((GREEN))

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 reviewed 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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Notes

  1. 1.

    In fields where the needed molecular properties are calculated using electronic structure theory methods, one often finds the reference “quantum mechanical” to emphasize that the parameters are calculated using electronic structure theory instead of being estimated using empirical rules. This term is quite misleading as it makes the impression that the nuclear motion is also handled using the methods of quantum mechanics, which is generally done in a very approximate (rigid rotor—harmonic oscillator) way. “Quantum chemistry” is a much better term to describe the methodology in such applications.

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Acknowledgments

This chapter has been written within the COST Action CM901 “Detailed Chemical Kinetic Models for Cleaner Combustion”. E. Goos and G. Lendvay thanks financial support from the Energy Program of Deutsches Zentrum für Luft- und Raumfahrt e.V. (DLR, German Aerospace Center) and from the Hungarian Scientific Research Fund, Grant No. K77938, respectively.

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Authors and Affiliations

  1. Institute of Combustion Technology, Deutsches Zentrum für Luft- und Raumfahrt e.V. (German Aerospace Center (DLR)), Pfaffenwaldring 38-40, 70569, Stuttgart, Germany

    Elke Goos

  2. Institute of Materials and Environmental Chemistry, Research Center for Natural Sciences, Hungarian Academy of Sciences, Pusztaszeri út 59-67, Budapest, H-1025, Hungary

    György Lendvay

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  1. Elke Goos
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Correspondence to Elke Goos or György Lendvay .

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Editors and Affiliations

  1. Laboratoire Reactions et Genie des Proce, ENSIC, Nancy Cedex, France

    Frédérique Battin-Leclerc

  2. Combustion Chemistry Centre, National University of Ireland, Galway, Ireland

    John M. Simmie

  3. Department of Energy Sciences, Division, University of Lund, Lund, Sweden

    Edward Blurock

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Goos, E., Lendvay, G. (2013). Calculation of Molecular Thermochemical Data and Their Availability in Databases. In: Battin-Leclerc, F., Simmie, J., Blurock, E. (eds) Cleaner Combustion. Green Energy and Technology. Springer, London. https://doi.org/10.1007/978-1-4471-5307-8_20

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