Chapter 3. Chemical Reactivity in the Ground and the Excited State

  1. Benedetta Mennucci13,
  2. Roberto Cammi14
  1. Maurizio Cossi1,
  2. Nadia Rega2,
  3. Ignacio Soteras3,
  4. Damián Blanco3,
  5. Oscar Huertas3,
  6. Axel Bidon-Chanal3,
  7. F. Javier Luque3,
  8. Donald G. Truhlar4,
  9. Josefredo R. Pliego Jr.5,
  10. Branka M. Ladanyi6,
  11. Marshall D. Newton7,
  12. Wolfgang Domcke8,
  13. Andrzej L. Sobolewski9,
  14. Damien Laage10,
  15. Irene Burghardt10,
  16. James T. Hynes11,
  17. Maurizio Persico13,
  18. Giovanni Granucci13,
  19. Vanessa M. Huxter12,
  20. Gregory D. Scholes12,
  21. Carles Curutchet14

Published Online: 7 DEC 2007

DOI: 10.1002/9780470515235.ch3

Book Title

Continuum Solvation Models in Chemical Physics: From Theory to Applications

Continuum Solvation Models in Chemical Physics: From Theory to Applications

Additional Information

How to Cite

Cossi, M., Rega, N., Soteras, I., Blanco, D., Huertas, O., Bidon-Chanal, A., Luque, F. J., Truhlar, D. G., Pliego, J. R., Ladanyi, B. M., Newton, M. D., Domcke, W., Sobolewski, A. L., Laage, D., Burghardt, I., Hynes, J. T., Persico, M., Granucci, G., Huxter, V. M., Scholes, G. D. and Curutchet, C. (2007) Chemical Reactivity in the Ground and the Excited State, 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.ch3

Editor Information

  1. 13

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

  2. 14

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

Author Information

  1. 1

    Dipartimento di Scienze dell'Ambiente e della Vita, Università del Piemonte Orientale ‘Amedeo Avogadro’, Alessandria, Italy

  2. 2

    Dipartimento di Chimica Università di Napoli ‘Federico II’, Italy

  3. 3

    Departament de Fisicoquímica, Facultat de Farmàcia, Universitat de Barcelona, Spain

  4. 4

    Department of Chemistry and Supercomputing Institute, University of Minnesota Minneapolis, MN, USA

  5. 5

    Departamento de Química, Universidade Federal de Minas Gerais, Brazil

  6. 6

    Department of Chemistry, Colorado State University, Fort Collins, CO, USA

  7. 7

    Department of Chemistry, Brookhaven National Laboratory, Upton, NY, USA

  8. 8

    Institute of Physical and Theoretical Chemistry, Technical University of Munich, Germany

  9. 9

    Institute of Physics, Polish Academy of Sciences, Warsaw, Poland

  10. 10

    Département de Chimie, Ecole Normale Supérieure, Paris, France

  11. 11

    Department of Chemistry and Biochemistry, University of Colorado, Boulder, CO, USA

  12. 12

    Lash Miller Chemical Laboratories, Center for Quantum Information and Quantum Control, and Institute for Optical Sciences, University of Toronto, Ontario, Canada

  13. 13

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

  14. 14

    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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CHAPTER TOOLS

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Keywords:

  • potential energy surfaces (PES);
  • solute electronic polarization;
  • solvent-induced geometrical distortions;
  • stable precursor complexes;
  • solute–solvent interactions;
  • polarizable continuum model (PCM) calculations;
  • geometry optimizations and frequency calculations;
  • Pierotti's hard sphere formalism;
  • cavitation energy;
  • atom–atom interaction parameters

Summary

This chapter contains sections titled:

  • First and Second Derivatives of the Free Energy in Solution

  • Solvent Effects in Chemical Equilibria

  • Transition State Theory and Chemical Reaction Dynamics in Solution

  • Solvation Dynamics

  • The Role of Solvation in Electron Transfer: Theoretical and Computational Aspects

  • Electron-driven Proton Transfer Processes in the Solvation of Excited States

  • Nonequilibrium Solvation and Conical Intersections

  • Photochemistry in Condensed Phase

  • Excitation Energy Transfer and the Role of the Refractive Index

  • Modelling Solvent Effects in Photoinduced Energy and Electron Transfers: the Electronic Coupling

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