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Structures and Conformations of Non-Rigid Molecules

  • Book
  • © 1993

Overview

Editors:
  1. Jaan Laane

    1. Texas A&M University, College Station, USA

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  2. Marwan Dakkouri

    1. Universität Ulm, Ulm, Germany

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  3. Ben Veken

    1. Universitair Centrum Antwerpen, Antwerpen, Belgium

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  4. Heinz Oberhammer

    1. Universität Tübingen, Tübingen, Germany

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Part of the book series: Nato Science Series C: (ASIC, volume 410)

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Table of contents (30 chapters)

  1. Front Matter

    Pages i-x
    Download chapter PDF

  4. Microwave Spectroscopy

    1. Large Amplitude Motions in Two Ring Molecules

      • W. Caminati
      Pages 183-195

    2. Rotational Studies of Four- and Five-Membered Ring Molecules

      • J. L. Alonso, J. C. Lopez, D. G. Lister
      Pages 197-217

    3. Large Amplitude Motions in Molecular Complexes

      • Alfred Bauder
      Pages 219-237

    4. Accurate structures of non-rigid molecules by microwave spectroscopy

      • J. Demaison
      Pages 239-256

    5. Tunneling Motions in Sulfur Dioxide Complexes

      • Robert L. Kuczkowski, Amine Taleb-Bendiab
      Pages 257-276

    6. Recent Gas-Phase Studies of Intramolecular Hydrogen Bonding

      • Harald Møllendal
      Pages 277-301

    7. Millimeter- and Submillimeter-Wave Spectroscopy of Nonrigid Transient Molecules: Analysis of Silane and Acetylene Plasmas

      • M. Bogey, M. Cordonnier, C. Demuynck, J. L. Destombes
      Pages 303-323

  5. Ab Initio Calculations

    1. The Cis Monobridged Equilibrium Geometries of Si2H2, Ge2H2, Al2H2, and Ga2H2: A Fundamentally New Type of Molecular Structure

      • Roger S. Grev, Bradley J. Deleeuw, Yukio Yamaguchi, S.-J. Kim, Henry F. Schaefer III
      Pages 325-342

    2. Ab Initio Anharmonic Vibrational Analyses of Non-Rigid Molecules

      • Wesley D. Allen, Allan L. L. East, Attila G. Császár
      Pages 343-373

    3. The Use of Natural Coordinates in Molecular Geometry Optimizations

      • Geza Fogarasi, Peter Pulay
      Pages 375-390

    4. Ab Initio Molecular Orbital Calculations of the Infrared Spectra of Interacting Water Molecules. Complexes of Water with Carbon Dioxide and Nitrous Oxide

      • A. J. Cox, T. A. Ford, L. Glasser
      Pages 391-408
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Keywords

About this book

From the beginnings of modern chemistry, molecular structure has been a lively area of research and speculation. For more than half a century spectroscopy and other methods have been available to characterize the structures and shapes of molecules, particularly those that are rigid. However, most molecules are at least to some degree non-rigid and this non-rigidity plays an important role in such diverse areas as biological activity, energy transfer, and chemical reactivity. In addition, the large-amplitude vibrations present in non-rigid molecules give rise to unusual low-energy vibrational level patterns which have a dramatic effect on the thermodynamic properties of these systems. Only in recent years has a coherent picture of the energetics and dynamics of the conformational changes inherent in non-rigid (and semi-rigid) molecules begun to emerge. Advances have been made in a number of different experimental areas: vibrational (infrared and Raman) spectroscopy, rotational (microwave) spectroscopy, electron diffraction, and, most recently, laser techniques probing both the ground and excited electronic states. Theoretically, the proliferation of powerful computers coupled with scientific insight has allowed both empirical and ab initio methods to increase our understanding of the forces responsible for the structures and energies of non-rigid systems. The development of theory (group theoretical methods and potential energy surfaces) to understand the unique characteristics of the spectra of these floppy molecules has also been necessary to reach our present level of understanding.
The thirty chapters in this volume contributed by the key speakers at the Workshop are divided over the various areas. Both vibrational and rotational spectroscopy have been effective at determining the potential energy surfaces for non-rigid molecules, often in a complementary manner. Recent laser fluorescence work has extended these types of studies to electronic excited states. Electronic diffraction methods provide radial distribution functions from which both molecular structures and compositions of conformational mixtures can be found. Ab initio calculations have progressed substantially over the past few years, and, when carried out at a sufficiently high level, can accurately reproduce (or predict ahead of time) experimental findings. Much of the controversy of the ARW related to the question of when an ab initio is reliable. Since the computer programs are readily available, many poor calculations have been carried out. However, excellent results can be obtained from computations when properly done. A similar situation exists for experimental analyses. The complexities of non-rigid molecules are many, but major strides have been taken to understand their structures and conformational processes.

Editors and Affiliations

  • Texas A&M University, College Station, USA

    Jaan Laane

  • Universität Ulm, Ulm, Germany

    Marwan Dakkouri

  • Universitair Centrum Antwerpen, Antwerpen, Belgium

    Ben Veken

  • Universität Tübingen, Tübingen, Germany

    Heinz Oberhammer

Bibliographic Information

  • Book Title: Structures and Conformations of Non-Rigid Molecules

  • Editors: Jaan Laane, Marwan Dakkouri, Ben Veken, Heinz Oberhammer

  • Series Title: Nato Science Series C:

  • DOI: https://doi.org/10.1007/978-94-011-2074-6

  • Publisher: Springer Dordrecht

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer Science+Business Media Dordrecht 1993

  • Hardcover ISBN: 978-0-7923-2415-7Published: 31 July 1993

  • Softcover ISBN: 978-94-010-4920-7Published: 25 October 2012

  • eBook ISBN: 978-94-011-2074-6Published: 06 December 2012

  • Series ISSN: 1389-2185

  • Edition Number: 1

  • Number of Pages: X, 646

  • Topics: Physical Chemistry, Analytical Chemistry, Theoretical and Computational Chemistry

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