TY - JOUR
T1 - Quantum chemical approach for condensed-phase thermochemistry (V)
T2 - Development of rigid-body type harmonic solvation model
AU - Tarumi, Moto
AU - Nakai, Hiromi
N1 - Funding Information:
Some calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, and National Institutes of Natural Sciences (NINS). This study was supported in part by the Core Research for Evolutional Science and Technology (CREST) program of the Japan Science and Technology (JST) Agency, Grants-in-Aid for Challenging and Exploratory Research “KAKENHI 15K13629”, Strategic Programs for Innovative Research (SPIRE), and Computational Materials Science Initiative (CMSI) of the Ministry of Education, Culture, Sports, Science, and Technology (MEXT), Japan.
Publisher Copyright:
© 2018 Elsevier B.V.
PY - 2018/5/16
Y1 - 2018/5/16
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.
KW - Condensed-phase thermochemistry
KW - Harmonic solvation model
KW - Quantum chemistry
KW - Rigid-body approximation
KW - Trouton's rule
UR - http://www.scopus.com/inward/record.url?scp=85045564734&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85045564734&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2018.04.006
DO - 10.1016/j.cplett.2018.04.006
M3 - Article
AN - SCOPUS:85045564734
SN - 0009-2614
VL - 700
SP - 149
EP - 155
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -