TY - JOUR
T1 - Quantum chemical approach for condensed-phase thermochemistry (II)
T2 - Applications to formation and combustion reactions of liquid organic molecules
AU - Ishikawa, Atsushi
AU - Nakai, Hiromi
N1 - Funding Information:
Some of the present calculations were performed at the Research Center for Computational Science (RCCS), the Okazaki Research Facilities, and the National Institutes of Natural Sciences (NINS). This study was supported in part by the Core Research for Evolutional Science and Technology (CREST) program from the Japan Science and Technology (JST) Agency , the Strategic Programs for Innovative Research (SPIRE) and the Computational Materials Science Initiative (CMSI) from the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan .
Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.
PY - 2015/3/16
Y1 - 2015/3/16
N2 - The harmonic solvation model (HSM), which was recently developed for evaluating condensed-phase thermodynamics by quantum chemical calculations (Nakai and Ishikawa, 2014), was applied to formation and combustion reactions of simple organic molecules. The conventional ideal gas model (IGM) considerably overestimated the entropies of the liquid molecules. The HSM could significantly improve this overestimation; mean absolute deviations for the Gibbs energies of the formation and combustion reactions were (49.6, 26.7) for the IGM and (9.7, 5.4) for the HSM in kJ/mol.
AB - The harmonic solvation model (HSM), which was recently developed for evaluating condensed-phase thermodynamics by quantum chemical calculations (Nakai and Ishikawa, 2014), was applied to formation and combustion reactions of simple organic molecules. The conventional ideal gas model (IGM) considerably overestimated the entropies of the liquid molecules. The HSM could significantly improve this overestimation; mean absolute deviations for the Gibbs energies of the formation and combustion reactions were (49.6, 26.7) for the IGM and (9.7, 5.4) for the HSM in kJ/mol.
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U2 - 10.1016/j.cplett.2015.01.054
DO - 10.1016/j.cplett.2015.01.054
M3 - Article
AN - SCOPUS:84923107322
SN - 0009-2614
VL - 624
SP - 6
EP - 11
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -