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Quantum Systems in Chemistry and Physics. Trends in Methods and Applications

  • Book
  • © 1997

Overview

Editors:
  1. Roy McWeeny
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  2. Jean Maruani
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  3. Yves G. Smeyers
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  4. Stephen Wilson
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Part of the book series: Topics in Molecular Organization and Engineering (MOOE, volume 16)

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Table of contents (21 chapters)

  1. Front Matter

    Pages i-viii
    Download chapter PDF

  2. The European Workshop “Quantum Systems in Chemistry and Physics”

    1. The European Workshop ‘Quantum Systems in Chemistry and Physics’

      • Roy McWeeny
      Pages 1-6

  3. Trends in Methods

    1. Separability in Quantum Mechanics

      • Roy McWeeny
      Pages 7-26

    2. Optimized Effective Potential for Atoms and Molecules

      • T. Grabo, T. Kreibich, E. K. U. Gross
      Pages 27-50

    3. The Relativistic Quantum Defect Orbital Method and some of its Applications

      • Immaculada Martin
      Pages 51-65

    4. A New Approach to Valence Bond Calculations: CASVB

      • Thorstein Thorsteinsson, David L. Cooper, Joseph Gerratt, Mario Raimondi
      Pages 67-85

    5. Studies of Chemical Structure, Spectroscopy and Electron Scattering Using Generalized Multistructural Wavefunctions

      • Marco Antonio Chaer Nascimento
      Pages 87-108

  4. Trends in Applications

    1. The Characteristic (Crossover) Temperature in the Theory of Thermally Activated Tunneling Processes

      • S. G. Christov
      Pages 109-147

    2. An Improved Method of Relaxation Rate Calculation in Double-Well Potential Systems

      • L. Mihailov, M. Kirtcheva, A. Manov
      Pages 149-160

    3. Correlation Effects in the Double Proton Transfer of the Formic Acid Dimer

      • Henryk Chojnacki
      Pages 161-167

    4. Effect of the Vibrational/Rotational Energy Partitioning on the Energy Transfer in Atom—Triatomic Molecule Collisions

      • I. Rosenblum, E. I. Dashevskaya, E. E. Nikitin, I. Oref
      Pages 169-183

    5. Fragmentation of Ar3 +: The Role of Rotational and Vibrational Predissociation Dynamics

      • E. Buonomo, F. A. Gianturco
      Pages 185-217

    6. Sampling the Initial Conditions for Quasiclassical Trajectory Studies of Vibrational Predissociation Dynamics

      • G. Delgado-Barrio, A. García-Vela, C. García-Rizo, M. I. Hernández, P. Villarreal
      Pages 219-230

    7. Energy Estimates for Local Chemical Processes in Condensed Matter

      • Cesare Pisani, Silvia Casassa
      Pages 231-244

    8. Theoretical Study of the TiO2 and MgO Surface Acidity and the Adsorption of Acids and Bases

      • Alexis Markovits, Jamila Ahdjoudj, Christian Minot
      Pages 245-261

    9. Optical Spectra of High-Temperature Superconductors

      • Mladen Georgiev, Lubomir Mihailov
      Pages 263-281
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Keywords

About this book

Quantum Systems in Chemistry and Physics contains a refereed selection of the papers presented at the first European Workshop on this subject, held at San Miniato, near Pisa, Italy, in April 1996.
The Workshop brought together leading experts in theoretical chemistry and molecular physics with an interest in the quantum mechanical many-body problem. This volume provides an insight into the latest research in this increasingly important field. Throughout the Workshop, the emphasis was on innovative theory and conceptual developments rather than on computational implementation. The various contributions presented reflect this emphasis and embrace topics such as density matrices and density functional theory, relativistic formulations, electron correlation, valence theory, nuclear motion, response theory, condensed matter, and chemical reactions.
Audience: The volume will be of interest to those working in the molecular sciences and to theoretical chemists and molecular physicists in particular.

Bibliographic Information

  • Book Title: Quantum Systems in Chemistry and Physics. Trends in Methods and Applications

  • Editors: Roy McWeeny, Jean Maruani, Yves G. Smeyers, Stephen Wilson

  • Series Title: Topics in Molecular Organization and Engineering

  • DOI: https://doi.org/10.1007/978-94-011-4894-8

  • Publisher: Springer Dordrecht

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer Science+Business Media Dordrecht 1997

  • Hardcover ISBN: 978-0-7923-4699-9Published: 31 January 1998

  • Softcover ISBN: 978-94-010-6052-3Published: 14 October 2012

  • eBook ISBN: 978-94-011-4894-8Published: 06 December 2012

  • Series ISSN: 0927-0817

  • Edition Number: 1

  • Number of Pages: VIII, 399

  • Topics: Physical Chemistry, Condensed Matter Physics

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