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

Roberto Cammi

ISBN 10: 3319009869 / ISBN 13: 9783319009865

Published by Springer International Publishing, 2013

About this Item

Druck auf Anfrage Neuware - Printed after ordering - 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.

Seller Inventory # 9783319009865

Bibliographic Details

• Title: Molecular Response Functions for the Polarizable Continuum Model : Physical basis and quantum mechanical formalism
• Publisher: Springer International Publishing
• Publication Date: 2013
• Language: English
• ISBN 10: 3319009869
• ISBN 13: 9783319009865
• Binding: Taschenbuch
• Condition: Neu
• Dimensions: 235W x 155H x 5D millimeters 235 millimeters width by 155 millimeters height by 5 millimeters depth
• Weight: 131 grams

About this title

Synopsis

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.

About the Author

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