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

• Main Author: Cammi, Roberto (Author)
• Corporate Author: SpringerLink (Online service)
• Format: Electronic eBook
• Language: English
• Published: Cham : Springer International Publishing : Imprint: Springer, 2013.
• Series: SpringerBriefs in Molecular Science,
• Subjects: Chemistry.; Physical chemistry.; Chemistry, Physical and theoretical.; Condensed matter.; Theoretical and Computational Chemistry.; Physical Chemistry.; Condensed Matter Physics.

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 distributio...

Table 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.