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- Polarizable_continuum_model abstract "The polarizable continuum model (PCM) is a commonly used method in computational chemistry to model solvation effects. If it were necessary to consider each solvent molecule as a separate molecule, the computational cost of modeling a solvent-mediated chemical reaction would grow prohibitively high. Modeling the solvent as a polarizable continuum, and not as individual molecules, makes ab initio computation feasible. Two types of PCMs have been popularly used: dielectric PCM (D-PCM) which deals the continuum as a polarizable dielectrics and conductor-like PCM (C-PCM) which deals the continuum as a conductor-like picture similar to COSMO Solvation Model.The molecular free energy of solvation is computed as the sum of three terms:Gsol = Ges + Gdr + GcavGes = electrostaticGdr = dispersion-repulsionGcav = cavitationCharge-transfer effect is also considered as a part of solvation in cases.The PCM solvation model is available for calculating energies and gradients at the Hartree–Fock and density functional theory (DFT) levels in several quantum chemical computational packages such as Gaussian, GAMESS and JDFTx.The authors of a 2002 paper observe that PCM has limitations where non-electrostatic effects dominate the solute-solvent interactions. They write in the abstract: "Since only electrostatic solute-solvent interactions are included in the PCM, our results lead to the conclusion that, for the seven molecules studied, in cyclohexane, acetone, methanol, and acetonitrile electrostatic effects are dominant while in carbon tetrachloride, benzene, and chloroform other nonelectrostatic effects are more important."There is an integral equation formalism (IEF) version of the PCM (ref. 4 in the 2002 paper).PCM is also used to model outer solvation layers in multi-layered solvation approach.".
- Polarizable_continuum_model wikiPageExternalLink jdftx.sourceforge.net.
- Polarizable_continuum_model wikiPageID "20172703".
- Polarizable_continuum_model wikiPageRevisionID "587557501".
- Polarizable_continuum_model hasPhotoCollection Polarizable_continuum_model.
- Polarizable_continuum_model subject Category:Computational_chemistry.
- Polarizable_continuum_model comment "The polarizable continuum model (PCM) is a commonly used method in computational chemistry to model solvation effects. If it were necessary to consider each solvent molecule as a separate molecule, the computational cost of modeling a solvent-mediated chemical reaction would grow prohibitively high. Modeling the solvent as a polarizable continuum, and not as individual molecules, makes ab initio computation feasible.".
- Polarizable_continuum_model label "Modello del continuo polarizzabile".
- Polarizable_continuum_model label "Polarizable continuum model".
- Polarizable_continuum_model sameAs Model_polarizovaného_kontinua.
- Polarizable_continuum_model sameAs Modello_del_continuo_polarizzabile.
- Polarizable_continuum_model sameAs m.04yhd8s.
- Polarizable_continuum_model sameAs Q3510715.
- Polarizable_continuum_model sameAs Q3510715.
- Polarizable_continuum_model wasDerivedFrom Polarizable_continuum_model?oldid=587557501.
- Polarizable_continuum_model isPrimaryTopicOf Polarizable_continuum_model.