A wave-function based approach for polarizable charge model: Systematic comparison of polarization effects on protic, aprotic, and ionic liquids

The Journal of Chemical Physics
Hiroshi NakanoShigeki Kato

Abstract

We first describe a wave-function based formalism of polarizable charge model by starting from the Hartree product ansatz for the total wave function and making the second-order expansion of individual molecular energies with the use of partial charge operators. The resulting model is shown to be formally equivalent to the charge response kernel model that starts from the linear-response approximation to partial charges, and also closely related to a family of fluctuating charge models that are based on the electronegativity equalization principle. We then apply the above model to a systematic comparison of polarization effects on qualitatively different liquids, namely, protic solvents (water and methanol), an aprotic polar solvent (acetonitrile), and imidazolium-based ionic liquids. Electronic polarization is known to decelerate molecular motions in conventional solvents while it accelerates them in ionic liquids. To obtain more insights into these phenomena, we consider an effective decomposition of total polarization energy into molecular contributions, and show that their statistical distribution is well-correlated with the acceleration/deceleration of molecular motions. In addition, we perform effective nonpolarizable sim...Continue Reading

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Citations

Apr 10, 2012·The Journal of Chemical Physics·Hiroshi Nakano, Takeshi Yamamoto
Mar 1, 2013·The Journal of Chemical Physics·T VerstraelenM Waroquier
Oct 26, 2010·The Journal of Chemical Physics·Christian Schröder, Othmar Steinhauser
Sep 18, 2012·The Journal of Chemical Physics·Marc Van HouteghemVeronique Van Speybroeck
Jan 25, 2020·International Journal of Molecular Sciences·Erik Antonio Vázquez-MontelongoG Andrés Cisneros
May 7, 2010·The Journal of Physical Chemistry. B·Tianying YanCraig Knox
May 7, 2010·The Journal of Physical Chemistry. B·Tianying YanCraig Knox
Dec 12, 2012·The Journal of Physical Chemistry. a·Yixuan Gu, Tianying Yan
Oct 5, 2017·The Journal of Physical Chemistry. B·Piotr Kubisiak, Andrzej Eilmes
Dec 25, 2019·Journal of Chemical Theory and Computation·Yoshiki Ishii, Nobuyuki Matubayasi

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Methods Mentioned

BETA
NMR
neutron diffraction

Software Mentioned

GAMESS
POLY
TTM2R
NVT
AMBER
DL
NVE

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