Three-dimensional reference interaction site model solvent combined with a quantum mechanical treatment of the solute
作者： Bo Li , Alexei V. Matveev , Notker Rösch
DOI: 10.1016/J.COMPTC.2015.08.003
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摘要: Abstract We implemented and applied a hybrid approach for modeling the solvation of molecules where we combined three-dimensional reference interaction site model (3D RISM) with quantum mechanical (QM) calculations solute. The electrostatic potential induced by solute is derived directly from its electron density. For neutral solutes, analyzed accuracy calculated free energies which mainly determined cavity formation energy. In an aqueous medium electronic structure relaxation also has noticeable influence on results SCF-RISM calculations. apply known partial molar volume correction give alternative interpretation. this agree well experiment polarizable continuum (PCM). As atomic solvent representation, RISM accounts effect discrete hydrogen bonds in PCM models are included average only.
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