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

Moto Tarumi, Hiromi Nakai

研究成果: Article査読

1 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)149-155
ページ数7
ジャーナルChemical Physics Letters
700
DOI
出版ステータスPublished - 2018 5 16

ASJC Scopus subject areas

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

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