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

Moto Tarumi, Hiromi Nakai

Research output: Contribution to journalArticlepeer-review

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

Fingerprint Dive into the research topics of 'Quantum chemical approach for condensed-phase thermochemistry (V): Development of rigid-body type harmonic solvation model'. Together they form a unique fingerprint.

Cite this