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Quantum Chemistry

Fundamentals to Applications

  • Book
  • © 1999

Overview

Authors:
  1. Tamás Veszprémi

    1. Department of Inorganic Chemistry, Technical University of Budapest, Budapest, Hungary

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  2. Miklós Fehér

    1. Research Park Centre, Nanodesign, Inc., Guelph, Canada

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    You can also search for this author in PubMed   Google Scholar

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Table of contents (17 chapters)

  1. Front Matter

    Pages i-xix
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  2. The Fundamentals

    1. Front Matter

      Pages 1-1
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    2. Fundamentals of Group Theory

      • Tamás Veszprémi, Miklós Fehér
      Pages 3-27

    3. Postulates of Quantum Mechanics

      • Tamás Veszprémi, Miklós Fehér
      Pages 29-41

    4. Playing with the Schrödinger Equation

      • Tamás Veszprémi, Miklós Fehér
      Pages 43-64

    5. Quantum Chemistry: A Hierarchy of Approximations

      • Tamás Veszprémi, Miklós Fehér
      Pages 65-81

    6. Methods of Solution

      • Tamás Veszprémi, Miklós Fehér
      Pages 83-92

    7. The Hartree-Fock Method and Its Consequences

      • Tamás Veszprémi, Miklós Fehér
      Pages 93-145

    8. Beyond the Hartree-Fock Method

      • Tamás Veszprémi, Miklós Fehér
      Pages 147-171

    9. The Theory of Electron Density

      • Tamás Veszprémi, Miklós Fehér
      Pages 173-199

    10. Semiempirical Methods

      • Tamás Veszprémi, Miklós Fehér
      Pages 201-204

  3. Applications

    1. Front Matter

      Pages 205-205
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    2. Molecular Structure

      • Tamás Veszprémi, Miklós Fehér
      Pages 207-217

    3. Vibrational Frequencies

      • Tamás Veszprémi, Miklós Fehér
      Pages 219-234

    4. Thermodynamic Properties

      • Tamás Veszprémi, Miklós Fehér
      Pages 235-248

    5. Properties Related to Electron Density

      • Tamás Veszprémi, Miklós Fehér
      Pages 249-257

    6. Chemical Reactions

      • Tamás Veszprémi, Miklós Fehér
      Pages 259-287

    7. Calculations on Liquids and Solids

      • Tamás Veszprémi, Miklós Fehér
      Pages 289-305

    8. Molecular Dynamics Simulations

      • Tamás Veszprémi, Miklós Fehér
      Pages 307-317

    9. Ions and Excited Electronic States

      • Tamás Veszprémi, Miklós Fehér
      Pages 319-337
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Keywords

About this book

`Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.'
From the Foreword by Paul Mezey, University of Saskatchewan.
Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II.
The applications include:
  • molecular structure;
  • spectroscopy;
  • thermodynamics;
  • chemical reactions;
  • solvent effects; and
  • excited state chemistry.
The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.

Authors and Affiliations

  • Department of Inorganic Chemistry, Technical University of Budapest, Budapest, Hungary

    Tamás Veszprémi

  • Research Park Centre, Nanodesign, Inc., Guelph, Canada

    Miklós Fehér

Bibliographic Information

  • Book Title: Quantum Chemistry

  • Book Subtitle: Fundamentals to Applications

  • Authors: Tamás Veszprémi, Miklós Fehér

  • DOI: https://doi.org/10.1007/978-1-4615-4189-9

  • Publisher: Springer New York, NY

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer Science+Business Media New York 1999

  • Hardcover ISBN: 978-0-306-46164-4Published: 31 December 1999

  • Softcover ISBN: 978-1-4613-6879-3Published: 29 October 2012

  • eBook ISBN: 978-1-4615-4189-9Published: 06 December 2012

  • Edition Number: 1

  • Number of Pages: XX, 383

  • Topics: Physical Chemistry, Quantum Physics, Computer Applications in Chemistry

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