Chapter 2. Properties and Spectroscopies

  1. Benedetta Mennucci11,
  2. Roberto Cammi12
  1. Joanna Sadlej1,
  2. Magdalena Pecul1,
  3. Vincenzo Barone2,
  4. Paola Cimino2,
  5. Michele Pavone2,
  6. Chiara Cappelli11,
  7. Philip J. Stephens3,
  8. Frank J. Devlin3,
  9. Kenneth Ruud4,
  10. Werner Hug5,
  11. Roberto Cammi12,
  12. Benedetta Mennucci11,
  13. Antonio Rizzo6,
  14. Alberta Ferrarini7,
  15. Hans Ågren8,
  16. Kurt V. Mikkelsen9,
  17. Stefano Corni10,
  18. Luca Frediani4

Published Online: 7 DEC 2007

DOI: 10.1002/9780470515235.ch2

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

Sadlej, J., Pecul, M., Barone, V., Cimino, P., Pavone, M., Cappelli, C., Stephens, P. J., Devlin, F. J., Ruud, K., Hug, W., Cammi, R., Mennucci, B., Rizzo, A., Ferrarini, A., Ågren, H., Mikkelsen, K. V., Corni, S. and Frediani, L. (2007) Properties and Spectroscopies, 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.ch2

Editor Information

  1. 11

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

  2. 12

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

Author Information

  1. 1

    Department of Chemistry, University of Warsaw, Poland

  2. 2

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

  3. 3

    Department of Chemistry, University of Southern California, Los Angeles, CA, USA

  4. 4

    Department of Chemistry, University of Tromsø, Norway

  5. 5

    Department of Chemistry, University of Fribourg, Switzerland

  6. 6

    Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, Pisa, Italy

  7. 7

    Dipartimento di Scienze Chimiche, Università di Padova, Italy

  8. 8

    Department of Theoretical Chemistry, Royal Institute of Technology, Stockholm, Sweden

  9. 9

    Department of Chemistry, University of Copenhagen, Denmark

  10. 10

    INFM-CNR Center on nanoStructures and bioSystems at Surfaces, Modena, Italy

  11. 11

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

  12. 12

    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:

  • polarizable continuum model (PCM);
  • nuclear magnetic shielding constants;
  • nonrelativistic quantum theory;
  • electromagnetic radiation absorption;
  • nuclear magnetic dipole moment operator;
  • isotropic spin–spin coupling constant;
  • nuclear spin–rotation tensors;
  • nuclear magnetic moments;
  • singlet paramagnetic spin–orbital (PSO) operator;
  • diamagnetic spin–orbital (DSO) contribution

Summary

This chapter contains sections titled:

  • Computational Modelling of the Solvent–Solute Effect on NMR Molecular Parameters by a Polarizable Continuum Model

  • EPR Spectra of Organic Free Radicals in Solution from an Integrated Computational Approach

  • Continuum Solvation Approaches to Vibrational Properties

  • Vibrational Circular Dichroism

  • Solvent Effects on Natural Optical Activity

  • Raman Optical Activity

  • Macroscopic Nonlinear Optical Properties from Cavity Models

  • Birefringences in Liquids

  • Anisotropic Fluids

  • Homogeneous and Heterogeneous Solvent Models for Nonlinear Optical Properties

  • Molecules at Surfaces and Interfaces

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