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

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.

List of 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.

Product details

• Authors: Roberto Cammi
• Publisher: Springer, Berlin
• Languages: English
• Product format: Paperback / Softback
• Released: 23.10.2013
• EAN: 9783319009865
• ISBN: 978-3-31-900986-5
• No. of pages: 58
• Dimensions: 155 mm x 8 mm x 237 mm
• Weight: 138 g
• Illustrations: XVI, 58 p.
• Series: SpringerBriefs in Molecular Science; SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters
• Subjects: Natural sciences, medicine, IT, technology > Chemistry > Theoretical chemistry; Physikalische Chemie, C, Chemistry and Materials Science, Condensed Matter Physics, Condensed matter, Materials / States of matter, Physical Chemistry, Theoretical and Computational Chemistry, Chemistry, Physical and theoretical, Theoretical Chemistry