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

    Fingerprint

    Thermochemistry
    thermochemistry
    Solvation
    rigid structures
    solvation
    harmonics
    Molecular vibrations
    costs
    ideal gas
    Gibbs free energy
    internal energy
    Costs
    solutes
    Entropy
    Gases
    entropy
    vibration
    estimates

    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

    Cite this

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    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.",
    keywords = "Condensed-phase thermochemistry, Harmonic solvation model, Quantum chemistry, Rigid-body approximation, Trouton's rule",
    author = "Moto Tarumi and Hiromi Nakai",
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    T2 - Development of rigid-body type harmonic solvation model

    AU - Tarumi, Moto

    AU - Nakai, Hiromi

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    N2 - 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.

    AB - 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.

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    KW - Harmonic solvation model

    KW - Quantum chemistry

    KW - Rigid-body approximation

    KW - Trouton's rule

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    JO - Chemical Physics Letters

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