Molecular Response Functions for the Polarizable Continuum Model: Physical basis and quantum mechanical formalism by Roberto CammiMolecular Response Functions for the Polarizable Continuum Model: Physical basis and quantum mechanical formalism by Roberto Cammi

Molecular Response Functions for the Polarizable Continuum Model: Physical basis and quantum…

byRoberto Cammi

Paperback | October 23, 2013

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This Brief presents the main aspects of the response functions theory (RFT) for molecular solutes described within the framework of the Polarizable Continuum Model (PCM). PCM is a solvation model for a Quantum Mechanical molecular system in which the solvent is represented as a continuum distribution of matter. Particular attention is devoted to the description of the basic features of the PCM model, and to the problems characterizing the study of the response function theory for molecules in solution with respect to the analogous theory on isolated molecules.
Professor, Chemical Physics and Theoretical Chemistry, University of Parma, Ph.D. University of Parma Contributions to Gaussian: Analytical derivatives theory for the Polarizable Continuum Model (PCM) Research Interests Development of coupled-cluster level theories for analytical derivatives and molecular response functions of molecule...
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Title:Molecular Response Functions for the Polarizable Continuum Model: Physical basis and quantum…Format:PaperbackDimensions:58 pages, 23.5 × 15.5 × 0.17 inPublished:October 23, 2013Publisher:Springer-Verlag/Sci-Tech/TradeLanguage:English

The following ISBNs are associated with this title:

ISBN - 10:3319009869

ISBN - 13:9783319009865

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Table of Contents

Introduction.- The PCM model for solvated molecules.- The definition of the basic model.- The basic energy functional.- The Quantum Mechanical problem.- The Coupled-cluster equations.- Analytical derivatives theory for molecular solute.- Solute molecular properties.- The coupled-cluster analytical derivatives.- Response theory for molecules in solution.- General response theory for the Polarizable Contiuum Model.- The coupled-cluster response theory.