High Accuracy Quantum Chemical and Thermochemical Network Data for the Heats of Formation of Fluorinated and Chlorinated Methanes and Ethanes

Ádám Ganyecz, M. Kállay, József Csontos

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Reliable heats of formation are reported for numerous fluorinated and chlorinated methane and ethane derivatives by means of an accurate thermochemical protocol, which involves explicitly correlated coupled-cluster calculations augmented with anharmonic, scalar relativistic, and diagonal Born-Oppenheimer corrections. The theoretical results, along with additional experimental data, are further enhanced with the help of the thermochemical network approach. For 28 species, out of 50, this study presents the best estimates, and discrepancies with previous reports are also highlighted. Furthermore, the effects of the less accurate theoretical data on the results yielded by thermochemical networks are discussed.

Original languageEnglish
Pages (from-to)5993-6006
Number of pages14
JournalJournal of Physical Chemistry A
Volume122
Issue number28
DOIs
Publication statusPublished - Jun 25 2018

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Ethane
Methane
heat of formation
ethane
methane
Derivatives
scalars
estimates
Hot Temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

High Accuracy Quantum Chemical and Thermochemical Network Data for the Heats of Formation of Fluorinated and Chlorinated Methanes and Ethanes. / Ganyecz, Ádám; Kállay, M.; Csontos, József.

In: Journal of Physical Chemistry A, Vol. 122, No. 28, 25.06.2018, p. 5993-6006.

Research output: Contribution to journalArticle

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