High-accuracy theoretical thermochemistry of atmospherically important nitrogen oxide derivatives

Péter Szakács, József Csontos, Sanghamitra Das, Mihály Kállay

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

High-accuracy quantum chemical calculations were performed for several atmospherically important nitrogen oxide derivatives, such as HOONO, HOONO 2, NH2NO2, FNO, FNO2, FONO, FONO2, ClNO, ClONO, ClONO2, and ClOONO. The stable conformers of the molecules were identified, and the corresponding heats of formation (ΔfH0° and ΔfH 298°) and entropy values (S298°) were computed. On the basis of the thermodynamic functions, equilibrium constants were also calculated for a couple of reactions with importance in the chemistry of the atmosphere. In a number of cases this study provides more reliable estimates for the investigated thermodynamic properties than those can be collected from previous reports.

Original languageEnglish
Pages (from-to)3144-3153
Number of pages10
JournalJournal of Physical Chemistry A
Volume115
Issue number14
DOIs
Publication statusPublished - Apr 14 2011

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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