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Erschienen in:
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2013 | OriginalPaper | Buchkapitel

20. Calculation of Molecular Thermochemical Data and Their Availability in Databases

verfasst von : Elke Goos, György Lendvay

Erschienen in: Cleaner Combustion

Verlag: Springer London

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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 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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Vorheriges Kapitel Storage of Chemical Kinetic Information
Nächstes Kapitel Statistical Rate Theory in Combustion: An Operational Approach
Fußnoten
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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Metadaten
Titel
Calculation of Molecular Thermochemical Data and Their Availability in Databases
verfasst von
Elke Goos
György Lendvay
Copyright-Jahr
2013
Verlag
Springer London
Buch
Cleaner Combustion

Print ISBN: 978-1-4471-5306-1

Electronic ISBN: 978-1-4471-5307-8

Copyright-Jahr: 2013

DOI
https://doi.org/10.1007/978-1-4471-5307-8_20