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Molecular Response Functions for the Polarizable Continuum Model: Physical basis and quantum mechanical formalism: SpringerBriefs in Molecular Science

Autor Roberto Cammi
en Limba Engleză Paperback – 23 oct 2013
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.
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Specificații

ISBN-13: 9783319009865
ISBN-10: 3319009869
Pagini: 76
Ilustrații: XVI, 58 p.
Dimensiuni: 155 x 235 x 4 mm
Greutate: 0.12 kg
Ediția:2013
Editura: Springer International Publishing
Colecția Springer
Seriile SpringerBriefs in Molecular Science, SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters

Locul publicării:Cham, Switzerland

Public țintă

Research

Cuprins

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.

Notă biografică

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

Textul de pe ultima copertă

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.

Caracteristici

Summarizes the Response Function Theory Highlights applications and limitations Single author publication