Title Molecular response functions for the polarizable continuum model : physical basis and quantum mechanical formalism / Roberto Cammi

Published Cham : Springer, 2013

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Description 1 online resource (xvi, 58 pages) Series SpringerBriefs in Molecular Science, Electrical and magnetic properties of atoms, molecules, and clusters, 2191-5407 SpringerBriefs in molecular science. Electrical and magnetic properties of atoms, molecules, and clusters, 2191-5407 Contents 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 Summary 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 Bibliography Includes bibliographical references and index Notes English Online resource; title from PDF title page (SpringerLink, viewed October 14, 2013) Subject Quantum chemistry. Molecular biology. Molecular Biology molecular biology. SCIENCE -- Chemistry -- Physical & Theoretical. Molecular biology Quantum chemistry Form Electronic book ISBN 9783319009872 3319009877 3319009869 9783319009865

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