TY - JOUR
T1 - Implementation of solvent polarization in three-dimensional reference interaction-site model self-consistent field theory
AU - Yoshida, Norio
AU - Yamaguchi, Tsuyoshi
AU - Nakano, Haruyuki
N1 - Publisher Copyright:
© 2022 Elsevier B.V.
PY - 2022/6/16
Y1 - 2022/6/16
N2 - The three-dimensional reference interaction-site model self-consistent field (3D-RISM-SCF) theory is an electronic structure theory of solvated molecules, which can handle the electronic polarization of the solute molecule induced by the interaction with the solvent, whereas the electronic polarization of solvent molecules is ignored. Here, the solvent-polarizable model is implemented to take into account the electronic polarization of solvent molecules. It is applied to the water molecule in an aqueous solution and the p-nitroaniline molecule in an aqueous solution, and the effects of the solvent polarization on the properties of these solutes are demonstrated.
AB - The three-dimensional reference interaction-site model self-consistent field (3D-RISM-SCF) theory is an electronic structure theory of solvated molecules, which can handle the electronic polarization of the solute molecule induced by the interaction with the solvent, whereas the electronic polarization of solvent molecules is ignored. Here, the solvent-polarizable model is implemented to take into account the electronic polarization of solvent molecules. It is applied to the water molecule in an aqueous solution and the p-nitroaniline molecule in an aqueous solution, and the effects of the solvent polarization on the properties of these solutes are demonstrated.
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U2 - 10.1016/j.cplett.2022.139579
DO - 10.1016/j.cplett.2022.139579
M3 - Article
AN - SCOPUS:85127365271
SN - 0009-2614
VL - 797
JO - Chemical Physics Letters
JF - Chemical Physics Letters
M1 - 139579
ER -