화학공학소재연구정보센터
Chemical Physics Letters, Vol.700, 149-155, 2018
Quantum chemical approach for condensed-phase thermochemistry (V): Development of rigid-body type harmonic solvation model
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. (C) 2018 Elsevier B.V. All rights reserved.