Quantum chemical approach for condensed-phase thermochemistry (II): Applications to formation and combustion reactions of liquid organic molecules

Atsushi Ishikawa, Hiromi Nakai

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

The harmonic solvation model (HSM), which was recently developed for evaluating condensed-phase thermodynamics by quantum chemical calculations (Nakai and Ishikawa, 2014), was applied to formation and combustion reactions of simple organic molecules. The conventional ideal gas model (IGM) considerably overestimated the entropies of the liquid molecules. The HSM could significantly improve this overestimation; mean absolute deviations for the Gibbs energies of the formation and combustion reactions were (49.6, 26.7) for the IGM and (9.7, 5.4) for the HSM in kJ/mol.

Original languageEnglish
Pages (from-to)6-11
Number of pages6
JournalChemical Physics Letters
Volume624
DOIs
Publication statusPublished - 2015 Mar 16

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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