Calculation of molecular thermochemical data and their availability in databases

Elke Goos, G. Lendvay

Research output: Chapter in Book/Report/Conference proceedingChapter

2 Citations (Scopus)

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.

Original languageEnglish
Title of host publicationGreen Energy and Technology
PublisherSpringer Verlag
Pages515-547
Number of pages33
Edition9781447153061
DOIs
Publication statusPublished - Jan 1 2013

Publication series

NameGreen Energy and Technology
Number9781447153061
ISSN (Print)1865-3529
ISSN (Electronic)1865-3537

Fingerprint

Electronic structure
Availability
Statistical mechanics
thermodynamic property
mechanics
Thermodynamic properties
Molecules
electronics
calculation
experiment
Experiments
method

Keywords

  • Combustion
  • Enthalpy
  • Entropy
  • Methane
  • Phosphorus

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Energy Engineering and Power Technology
  • Industrial and Manufacturing Engineering
  • Management, Monitoring, Policy and Law

Cite this

Goos, E., & Lendvay, G. (2013). Calculation of molecular thermochemical data and their availability in databases. In Green Energy and Technology (9781447153061 ed., pp. 515-547). (Green Energy and Technology; No. 9781447153061). Springer Verlag. https://doi.org/10.1007/978-1-4471-5307-8_20

Calculation of molecular thermochemical data and their availability in databases. / Goos, Elke; Lendvay, G.

Green Energy and Technology. 9781447153061. ed. Springer Verlag, 2013. p. 515-547 (Green Energy and Technology; No. 9781447153061).

Research output: Chapter in Book/Report/Conference proceedingChapter

Goos, E & Lendvay, G 2013, Calculation of molecular thermochemical data and their availability in databases. in Green Energy and Technology. 9781447153061 edn, Green Energy and Technology, no. 9781447153061, Springer Verlag, pp. 515-547. https://doi.org/10.1007/978-1-4471-5307-8_20
Goos E, Lendvay G. Calculation of molecular thermochemical data and their availability in databases. In Green Energy and Technology. 9781447153061 ed. Springer Verlag. 2013. p. 515-547. (Green Energy and Technology; 9781447153061). https://doi.org/10.1007/978-1-4471-5307-8_20
Goos, Elke ; Lendvay, G. / Calculation of molecular thermochemical data and their availability in databases. Green Energy and Technology. 9781447153061. ed. Springer Verlag, 2013. pp. 515-547 (Green Energy and Technology; 9781447153061).
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