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Computational Methods in Chemistry

  • Book
  • © 1980

Overview

Editors:
  1. Joachim Bargon

    1. IBM Research Laboratory, San Jose, USA

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Part of the book series: The IBM Research Symposia Series (IRSS)

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Table of contents (12 chapters)

  1. Front Matter

    Pages i-viii
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  2. Setting Up, Using, and Maintaining Computer-Readable Spectra Compilations

    • J. T. Clerc, H. Könitzer
    Pages 1-14

  3. The Solution to the General Problem of Spectral Analysis Illustrated with Examples from NMR

    • Gerhard Binsch
    Pages 15-36

  4. Determination of the Structures of Organic Molecules by Computer Evaluation and Simulation of Infrared and Raman Spectra

    • Bernhard Schrader, Daniel Bougeard, Werner Niggemann
    Pages 37-64

  5. Phenomena in Photoelectron Spectroscopy and their Theoretical Calculation

    • W. von Niessen, L. S. Cederbaum, W. Domcke, J. Schirmer
    Pages 65-102

  6. Novel Radical Ions: Generation and Properties. An Interim Report on PES and ESR Investigations by the Frankfurt Group

    • H. Bock, G. Brähler, W. Kaim, M. Kira, B. Roth, A. Semkow et al.
    Pages 103-132

  7. Potential Surface Studies of Open Shell Systems

    • Peter Bischof
    Pages 133-155

  8. Computed Physical Properties of Small Molecules

    • Wilfried Meyer, Peter Botschwina, Pavel Rosmus, Hans-Joachim Werner
    Pages 157-174

  9. Calculation of Electronically Excited States in Molecules: Intensity and Vibrational Structure of Spectra, Photochemical Implications

    • S. D. Peyerimhoff, R. J. Buenker
    Pages 175-202

  10. The Application of Ab Initio Quantum Chemistry to Problems of Current Interest Raised by Experimentalists

    • P. S. Bagus, B. Liu, A. D. McLean, M. Yoshimine
    Pages 203-237

  11. Computer Chemistry Studies of Organic Reactions: The Wolff Rearrangement

    • Joachim Bargon, Kiyoshi Tanaka, Megumu Yoshimine
    Pages 239-274

  12. Computer Programs for the Deductive Solution of Chemical Problems on the Basis of Mathematical Models — A Systematic Bilateral Approach to Reaction Pathways

    • I. Ugi, J. Bauer, J. Brandt, J. Friedrich, J. Gasteiger, C. Jochum et al.
    Pages 275-300

  13. Recent Developments in Computational Chemistry in the U.S.: the NRCC (National Resource for Computation in Chemistry)

    • William A. Lester Jr.
    Pages 301-315

  14. Back Matter

    Pages 316-331
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Keywords

About this book

The papers collected in this volume were presented at an international symposium on Computational Methods in Chemistry. This symposium was sponsored by IBM Germany and was held September 17-19, 1979, in Bad Neuenahr, West Germany. According to Graham Richards [Nature 278, 507 (1979)] the "Third Age of Quantum Chemistry" has started-;-where the results of quantum chemical calculations have become so accurate and reliable that they can guide the experimentalists in their search for the unknown. The particular example highlighted by Richards was the suc­ cessful prediction and subsequent identification of the relative energies, transition probabilities and geometries of the lowest triplet states of acetylene. The theoretical predictions were based chiefly upon the work of three groups: Kammer [Chern. Phys. Lett. ~, 529 (1970)] had made qualitatively correct predictions; Demoulin [Chern. Phys. 11, 329 (1975)] had calculated the potential energy curves for the two lowest triplet states (3 and 3 ) of B A acetylene; and Wetmore and Schaefer III [J. Chern. Phys. ~~ 1648 (1978)] had determined the geometries of the cis (3B and ~A ) and the trans (3B and 3A ) isomers of these two sta~es. Inua 2 2 guided search, Wendt, Hunziker and Hippler [J. Chern. PHys. 70, 4044 (1979)] succeeded in finding the predicted near infrared absorption of the cis triplet acetylene (no corresponding absorp­ tion for the trans form was found, which is in agreement with theory), and the resolved structure of the spectrum confirmed the predicted geometries conclusively.

Editors and Affiliations

  • IBM Research Laboratory, San Jose, USA

    Joachim Bargon

Bibliographic Information

  • Book Title: Computational Methods in Chemistry

  • Editors: Joachim Bargon

  • Series Title: The IBM Research Symposia Series

  • DOI: https://doi.org/10.1007/978-1-4684-3728-7

  • Publisher: Springer New York, NY

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer Science+Business Media New York 1980

  • Hardcover ISBN: 978-0-306-40455-9Due: 30 June 1980

  • Softcover ISBN: 978-1-4684-3730-0Published: 30 April 2013

  • eBook ISBN: 978-1-4684-3728-7Published: 09 March 2013

  • Edition Number: 1

  • Number of Pages: VIII, 331

  • Number of Illustrations: 90 b/w illustrations

  • Topics: Computer Applications in Chemistry

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