Quantum chemical approach for condensed-phase thermochemistry (IV): Solubility of gaseous molecules

Atsushi Ishikawa, Masahiro Kamata, Hiromi Nakai

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

The harmonic solvation model (HSM) was applied to the solvation of gaseous molecules and compared to a procedure based on the ideal gas model (IGM). Examination of 25 molecules showed that (i) the accuracy of ΔGsolv was similar for both methods, but the HSM shows advantages for calculating ΔHsolv and TΔSsolv; (ii) TΔSsolv contributes more than ΔHsolv to ΔGsolv in the HSM, i.e. the solvation of gaseous molecules is entropy-driven, which agrees well with experimental understanding (the IGM does not show this); (iii) the temperature dependence of Henry's law coefficient was correctly reproduced with the HSM.

Original languageEnglish
Pages (from-to)103-109
Number of pages7
JournalChemical Physics Letters
Volume655-656
DOIs
Publication statusPublished - 2016 Jul 1

Keywords

  • Condensed-phase
  • Gaseous solubility
  • Harmonic solvation model
  • Ideal gas model
  • Quantum chemistry

ASJC Scopus subject areas

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

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