Quantum chemical approach for condensed-phase thermochemistry (V): Development of rigid-body type harmonic solvation model

Moto Tarumi, Hiromi Nakai

    Research output: Contribution to journalArticle

    1 Citation (Scopus)

    Abstract

    This letter proposes an approximate treatment of the harmonic solvation model (HSM) assuming the solute to be a rigid body (RB-HSM). The HSM method can appropriately estimate the Gibbs free energy for condensed phases even where an ideal gas model used by standard quantum chemical programs fails. The RB-HSM method eliminates calculations for intra-molecular vibrations in order to reduce the computational costs. Numerical assessments indicated that the RB-HSM method can evaluate entropies and internal energies with the same accuracy as the HSM method but with lower calculation costs.

    Original languageEnglish
    Pages (from-to)149-155
    Number of pages7
    JournalChemical Physics Letters
    Volume700
    DOIs
    Publication statusPublished - 2018 May 16

    Keywords

    • Condensed-phase thermochemistry
    • Harmonic solvation model
    • Quantum chemistry
    • Rigid-body approximation
    • Trouton's rule

    ASJC Scopus subject areas

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

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