Chapter 1. Modern Theories of Continuum Models

  1. Benedetta Mennucci5 and
  2. Roberto Cammi6
  1. Jacopo Tomasi5,
  2. Eric Cancès1,
  3. Christian Silvio Pomelli5,
  4. Marco Caricato2,
  5. Giovanni Scalmani2,
  6. Michael J. Frisch2,
  7. Roberto Cammi6,
  8. Michail V. Basilevsky3,
  9. Gennady N. Chuev4 and
  10. Benedetta Mennucci5

Published Online: 7 DEC 2007

DOI: 10.1002/9780470515235.ch1

Continuum Solvation Models in Chemical Physics: From Theory to Applications

Continuum Solvation Models in Chemical Physics: From Theory to Applications

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

  1. 5

    Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Italy

  2. 6

    Dipartimento di Chimica Generale ed Inorganica, Chimica Analitica e Chimica Fisica, Università di Parma, Italy

Author Information

  1. 1

    CERMICS, Ecole Nationale des Ponts et Chaussées, Champs-sur-Marne, France

  2. 2

    Gaussian, Inc., Wallingford, CT, USA

  3. 3

    Photochemistry Center, Russian Academy of Sciences, Moscow, Russia

  4. 4

    Karpov Institute of Physical Chemistry, Moscow, Russia

  5. 5

    Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Italy

  6. 6

    Dipartimento di Chimica Generale ed Inorganica, Chimica Analitica e Chimica Fisica, Università di Parma, Italy

Publication History

  1. Published Online: 7 DEC 2007
  2. Published Print: 30 NOV 2007

ISBN Information

Print ISBN: 9780470029381

Online ISBN: 9780470515235

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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