SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters

Molecular Response Functions for the Polarizable Continuum Model

Physical basis and quantum mechanical formalism

Authors: Cammi, Roberto

  • Summarizes the Response Function Theory
  • Highlights applications and limitations
  • Single author publication
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eBook $39.99
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  • ISBN 978-3-319-00987-2
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Softcover $49.99
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  • ISBN 978-3-319-00986-5
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About this book

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 distribution of matter. Particular attention is devoted to the description of the basic features of the PCM model, and to the problems characterizing the study of the response function theory for molecules in solution with respect to the analogous theory on isolated molecules.

About the authors

Professor, Chemical Physics and Theoretical Chemistry, University of Parma, Ph.D. University of Parma Contributions to Gaussian: Analytical derivatives theory for the Polarizable Continuum Model (PCM) Research Interests Development of coupled-cluster level theories for analytical derivatives and molecular response functions of molecules in solution described with the Polarizable Continuum Model New computational methods for the study of molecular properties and molecular processes at high pressure (of the order of GPa) Cavity field effects for chiroptical response functions of molecules in solution. Solvation thermodynamics

Table of contents (4 chapters)

  • The PCM Model

    Cammi, Roberto

    Pages 1-11

  • Analytical Derivatives Theory for Molecular Solutes

    Cammi, Roberto

    Pages 13-22

  • General Response Theory for the Polarizable Continuum Model

    Cammi, Roberto

    Pages 23-36

  • Excitation Energies and Transition Moments from the PCM Linear Response Functions

    Cammi, Roberto

    Pages 37-45

Buy this book

eBook $39.99
price for USA (gross)
  • ISBN 978-3-319-00987-2
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Softcover $49.99
price for USA
  • ISBN 978-3-319-00986-5
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Molecular Response Functions for the Polarizable Continuum Model
Book Subtitle
Physical basis and quantum mechanical formalism
Authors
Series Title
SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters
Copyright
2013
Publisher
Springer International Publishing
Copyright Holder
The Author(s)
eBook ISBN
978-3-319-00987-2
DOI
10.1007/978-3-319-00987-2
Softcover ISBN
978-3-319-00986-5
Edition Number
1
Number of Pages
XVI, 58
Topics