Title: Liquid-State Quantum Chemistry: Computational Applications of the Polarizable Continuum Models
Abstract: Computational Chemistry: Reviews of Current TrendsComputational Chemistry: Reviews of Current Trends, pp. 139-174 (1996) No AccessLiquid-State Quantum Chemistry: Computational Applications of the Polarizable Continuum ModelsJean-Louis RIVAIL and Daniel RINALDIJean-Louis RIVAILLaboratoire de Chimie Théorique, URA 510 - Institut Nancéien de Chimie Moléculaire Université Henri Poincaré, Nancy 1-BP 239, 54506 Vandoeuvre-lès-Nancy Cedex, France and Daniel RINALDILaboratoire de Chimie Théorique, URA 510 - Institut Nancéien de Chimie Moléculaire, Université Henri Poincaré, Nancy 1-BP 239, 54506 Vandoeuvre-lès-Nancy Cedex, Francehttps://doi.org/10.1142/9789812830364_0004Cited by:51 (Source: Crossref) PreviousNext AboutSectionsPDF/EPUB ToolsAdd to favoritesDownload CitationsTrack CitationsRecommend to Library ShareShare onFacebookTwitterLinked InRedditEmail Abstract: The polarizable continuum models for representing a solvent are widely used in quantum chemical computations. In this chapter we recall the current analysis of the solute solvent free energy of interaction and give the physical bases used to evalutate the electrostatic, cavitation and dispersion terms. The Self Consistent Reaction Field equations are developed, with a special emphasis on the formalism of the reaction field factors extended to the multicentric expansion of the solute's charge density and arbitrary shape cavity. The principles of post-Hartree-Fock and analytical energy derivatives computations are given. The methods at the ab initio and semi-empirical levels are compared for some selected examples dealing with solvation free energy, modification of molecular properties induced by the solvent and reaction paths in the liquid state. FiguresReferencesRelatedDetailsCited By 51Cited by lists all citing articles based on Crossref citation.Quantum Chemical Approaches to the Calculation of NMR Parameters: From Fundamentals to Recent AdvancesIrina L. 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Publication Year: 1996
Publication Date: 1996-02-01
Language: en
Type: book-chapter
Indexed In: ['crossref']
Access and Citation
Cited By Count: 66
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