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

Atsushi Ishikawa, Masahiro Kamata, Hiromi Nakai

    Research output: Contribution to journalArticle

    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

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

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