首页|Implementation of solvent polarization in three-dimensional reference interaction-site model self-consistent field theory
Implementation of solvent polarization in three-dimensional reference interaction-site model self-consistent field theory
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NSTL
Elsevier
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.
NSTL
Elsevier
