The calculation of thermodynamic properties of molecules

Veronique van Speybroeck, Rafiqul Gani, Robert Johan Meier

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Thermodynamic data are key in the understanding and design of chemical processes. Next to the experimental evaluation of such data, computational methods are valuable and sometimes indispensable tools in obtaining heats of formation and Gibbs free energies. The major toolboxes to obtain such quantities by computation are quantum mechanical methods and group contribution methods. Although a lot of progress was made over the last decade, for the majority of chemical species we are still quite a bit away from what is often referred to as chemical accuracy, i.e.1 kcal mol-1. Currently, for larger molecules the combination of group contribution methods with group additive values that are determined with the best available computational ab initio methods seems to be a viable alternative to obtain thermodynamic properties near chemical accuracy. New developments and full use of existing tools may lead to further improvements.
Original languageEnglish
JournalChemical Society Reviews
Volume39
Issue number5
Pages (from-to)1764 - 1779
ISSN0306-0012
DOIs
Publication statusPublished - 2010

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