High-accuracy thermochemistry of atmospherically important fluorinated and chlorinated methane derivatives

József Csontos, Z. Rolik, Sanghamitra Das, M. Kállay

Research output: Contribution to journalArticle

68 Citations (Scopus)

Abstract

High-precision quantum chemical calculations have been performed for atmospherically important halomethane derivatives including CF, CF3, CHF2, CH2F, CF2, CF4, CHF, CHF 3, CH3F, CH2F2, CCl, CCl 3, CHCl2, CH2Cl, CCl2, CCl 4, CHCl, CHCl3, CH3Cl, CH2Cl 2, CHFCl, CF2Cl, CFCl2, CFCl, CFCl3, CF2Cl2, CF3Cl, CHFCl2, CHF 2Cl, and CH2FCl. Theoretical estimates for the standard enthalpy of formation at 0 and 298.15 K as well as for the entropy at 298.15 K are presented. The determined values are mostly within the experimental uncertainty where accurate experimental results are available, while for the majority of the considered heat of formation and entropy values the present results represent the best available estimates.

Original languageEnglish
Pages (from-to)13093-13103
Number of pages11
JournalJournal of Physical Chemistry A
Volume114
Issue number50
DOIs
Publication statusPublished - Dec 23 2010

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Thermochemistry
thermochemistry
Methane
Entropy
methane
entropy
Derivatives
heat of formation
estimates
Enthalpy
enthalpy
Uncertainty
Hot Temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

High-accuracy thermochemistry of atmospherically important fluorinated and chlorinated methane derivatives. / Csontos, József; Rolik, Z.; Das, Sanghamitra; Kállay, M.

In: Journal of Physical Chemistry A, Vol. 114, No. 50, 23.12.2010, p. 13093-13103.

Research output: Contribution to journalArticle

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