Roberto Cammi
Molecular Response Functions for the Polarizable Continuum Model
Physical basis and quantum mechanical formalism
Paperback Engels 2013 2013e druk 9783319009865Levertijd ongeveer 9 werkdagen
Gratis verzonden
Samenvatting
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.
Specificaties
ISBN13:9783319009865
Taal:Engels
Bindwijze:paperback
Aantal pagina's:58
Uitgever:Springer International Publishing
Druk:2013
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Inhoudsopgave
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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