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

• Κύριος συγγραφέας: Cammi, Roberto (Συγγραφέας)
• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Cham : Springer International Publishing : Imprint: Springer, 2013.
• Σειρά: SpringerBriefs in Molecular Science,
• Θέματα: 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...

Πίνακας περιεχομένων:

• 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.