Molecular Response Functions for the Polarizable Continuum Model

Physical basis and quantum mechanical formalism

AvRoberto Cammi

Häftad, Engelska, 2013

Del i serien SpringerBriefs in Molecular Science

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Beskrivning

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).

Produktinformation

Utgivningsdatum:2013-10-23
Mått:155 x 235 x 5 mm
Vikt:131 g
Format:Häftad
Språk:Engelska
Serie:SpringerBriefs in Molecular Science
Antal sidor:58
Förlag:Springer International Publishing AG
ISBN:9783319009865

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Mer om författaren

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 molecules in solution described with the Polarizable Continuum Model New computational methods for the study of molecular properties and molecular processes at high pressure (of the order of GPa) Cavity field effects for chiroptical response functions of molecules in solution. Solvation thermodynamics

Innehållsförteckning

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.