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

Atsushi Ishikawa, Masahiro Kamata, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

2 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)103-109
ページ数7
ジャーナルChemical Physics Letters
655-656
DOI
出版ステータスPublished - 2016 7 1

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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