Molecular Response Functions for the Polarizable Continuum Model Physical basis and quantum mechanical formalism /

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 distributio...

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Détails bibliographiques
Cote:Libro Electrónico
Auteur principal: Cammi, Roberto (Auteur)
Collectivité auteur: SpringerLink (Online service)
Format: Électronique eBook
Langue:Inglés
Publié: Cham : Springer International Publishing : Imprint: Springer, 2013.
Édition:1st ed. 2013.
Collection:SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters,
Sujets:
Chemistry, Physical and theoretical.
Physical chemistry.
Condensed matter.
Theoretical Chemistry.
Physical Chemistry.
Condensed Matter Physics.
Accès en ligne:Texto Completo
Table des matières:
  • 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.

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