Chapter 1. Modern Theories of Continuum Models
- Benedetta Mennucci5,
- Roberto Cammi6
Published Online: 7 DEC 2007
DOI: 10.1002/9780470515235.ch1
Copyright © 2007 John Wiley & Sons, Ltd
Book Title
Continuum Solvation Models in Chemical Physics: From Theory to Applications
Additional Information
How to Cite
Tomasi, J., Cancès, E., Pomelli, C. S., Caricato, M., Scalmani, G., Frisch, M. J., Cammi, R., Basilevsky, M. V., Chuev, G. N. and Mennucci, B. (2007) Modern Theories of Continuum Models, in Continuum Solvation Models in Chemical Physics: From Theory to Applications (eds B. Mennucci and R. Cammi), John Wiley & Sons, Ltd, Chichester, UK. doi: 10.1002/9780470515235.ch1
Editor Information
- 5
Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Italy
- 6
Dipartimento di Chimica Generale ed Inorganica, Chimica Analitica e Chimica Fisica, Università di Parma, Italy
Publication History
- Published Online: 7 DEC 2007
- Published Print: 30 NOV 2007
ISBN Information
Print ISBN: 9780470029381
Online ISBN: 9780470515235
- Summary
- Chapter
Keywords:
- quantum mechanical (QM) description;
- Born–Oppenheimer approximation;
- electronic ground state;
- single solute molecule;
- potential energy surface (PES);
- solvation energy;
- physico-chemical measurements;
- thermodynamically averaged solvent distributions;
- solvent–solvent interactions;
- solvent polarization
Summary
This chapter contains sections titled:
The Physical Model
Integral Equation Approaches for Continuum Models
Cavity Surfaces and their Discretization
A Lagrangian Formulation for Continuum Models
The Quantum Mechanical Formulation of Continuum Models
Nonlocal Solvation Theories
Continuum Models for Excited States