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Molecular Response Functions for the Polarizable Continuum Model [electronic resource] :Physical basis and quantum mechanical formalism / by Roberto Cammi.

by Cammi, Roberto [author.]; SpringerLink (Online service).
Material type: materialTypeLabelBookSeries: SpringerBriefs in Molecular Science: Publisher: Cham : Springer International Publishing : 2013.Description: XVI, 58 p. online resource.ISBN: 9783319009872.Subject(s): Chemistry | Chemistry, Physical organic | Chemistry | Theoretical and Computational Chemistry | Physical Chemistry | Condensed Matter PhysicsDDC classification: 541.2 Online resources: Click here to access online
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.
In: Springer eBooksSummary: 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 (i) to the description of the basic features of the PCM model, and (ii) to the problems characterizing the study of the response function theory for molecules in solution with respect to the analogous theory on isolated molecules.
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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.

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 (i) to the description of the basic features of the PCM model, and (ii) to the problems characterizing the study of the response function theory for molecules in solution with respect to the analogous theory on isolated molecules.

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