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Potential Energy Surfaces and Dynamics Calculations

for Chemical Reactions and Molecular Energy Transfer

  • Book
  • © 1981

Overview

Editors:
  1. Donald G. Truhlar

    1. University of Minnesota, Minneapolis, USA

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Table of contents (36 chapters)

  1. Front Matter

    Pages i-xii
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  2. Overview of Unimolecular Dynamics

    • William L. Hase
    Pages 1-35

  3. Effect of Potential Energy Surface Properties on Unimolecular Dynamics for a Model Alkyl Radical Dissociation Reaction: H-C-C → H + C=C

    • William L. Hase, Ralph J. Wolf
    Pages 37-73

  4. Vibrational Predissociation of van der Waals Molecules and Intermolecular Potential Energy Surfaces

    • George E. Ewing
    Pages 75-101

  5. Potential Surface Properties and Dynamics from Molecular Spectra: A Time-Dependent Picture

    • Eric J. Heller
    Pages 103-131

  6. Calculation of Potential Energy Surfaces for HCO and HNO Using Many-Body Methods

    • George F. Adams, Gary D. Bent, Rodney J. Bartlett, George D. Purvis
    Pages 133-167

  7. Theoretical Studies on the Unimolecular Decomposition of Methanol

    • Lawrence B. Harding, H. B. Schlegel, R. Krishnan, J. A. Pople
    Pages 169-183

  8. Potential Energy Surfaces in Excited States of Saturated Molecules

    • Mark S. Gordon
    Pages 185-198

  9. Interpolation of Multidimensional Potential Surfaces by Polynomial Roots

    • John W. Downing, Josef Michl
    Pages 199-212

  10. Classical Trajectory Studies of the Formation and Unimolecular Decay of Rare Gas Clusters

    • John W. Brady, Jimmie D. Doll, Donald L. Thompson
    Pages 213-241

  11. Potential Energy Characteristics for Chemical Reactions

    • Keiji Morokuma, Shigeki Kato
    Pages 243-264

  12. Reaction Path Hamiltonian for Polyatomic Systems: Further Developments and Applications

    • William H. Miller
    Pages 265-286

  13. Overview of Reactive Scattering

    • George C. Schatz
    Pages 287-310

  14. A Quasiclassical Trajectory Study of Product Rotational, Angular, and Projection Distributions in the OH + H2 → H2O + H Reaction

    • George C. Schatz, Henry Elgersma
    Pages 311-328

  15. Theoretical Studies of Selected Reactions in the Hydrogen-Oxygen System

    • Thom. H. Dunning Jr., Stephen P. Walch, Albert F. Wagner
    Pages 329-357

  16. Exact Quantum Reaction Probabilities for the Collinear O(3P) + H2 Reaction on an Ab Initio and Diatomics-in-Molecules Potential Surface

    • Joel M. Bowman, Ki Tung Lee
    Pages 359-373

  17. Reactive Scattering Resonances and their Physical Interpretation: The Vibrational Structure of the Transition State

    • Aron Kuppermann
    Pages 375-420

  18. Quasiclassical Differential Cross Sections for Reactive Scattering of H + H2 on Leps and Porter-Karplus Potential Surfaces

    • Andrew D. Jorgensen, Eric A. Hillenbrand, Eric A. Gislason
    Pages 421-430

  19. Reaction, Dissociation, and Energy Transfer as a Function of Initial State for H + H2 on an Accurate Ab Initio Potential Energy Surface

    • Normand C. Blais, Donald G. Truhlar
    Pages 431-473

  20. Rate Constant Calculations for the H + H2 and F + H2 Reaction Systems within the Infinite-Order Sudden Approximation

    • V. Khare, D. J. Kouri, J. Jellinek, M. Baer
    Pages 475-493
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Keywords

About this book

The present volume is concerned with two of the central questions of chemical dynamics. What do we know about the energies of interaction of atoms and molecules with each other and with solid surfaces? How can such interaction energies be used to understand and make quantitative predictions about dynamical processes like scattering, energy transfer, and chemical reactions? It is becoming clearly recognized that the computer is leading to rapid progress in answering these questions. The computer allows probing dynamical mechanisms in fine detail and often allows us to answer questions that cannot be addressed with current experimental techniques. As we enter the 1980's, not only are more powerful and faster computers being used, but techniques and methods have been honed to a state where exciting and reliable data are being generated on a variety of systems at an unprecedented pace. The present volume presents a collection of work that illustrates the capabilities and some of the successes of this kind of computer-assisted research. In a 1978 Chemical Society Report, Frey and Walsh pointed out that "it is extremely doubtful if a calculated energy of activation for any unimolecular decomposition can replace an experimental deter­ mination. " However they also recorded that they "believe[d] that some of the elaborate calculations being performed at present do suggest that we may be approaching a time when a choice between reaction mechanisms will be helped by such [computational] work.

Editors and Affiliations

  • University of Minnesota, Minneapolis, USA

    Donald G. Truhlar

Bibliographic Information

  • Book Title: Potential Energy Surfaces and Dynamics Calculations

  • Book Subtitle: for Chemical Reactions and Molecular Energy Transfer

  • Editors: Donald G. Truhlar

  • DOI: https://doi.org/10.1007/978-1-4757-1735-8

  • Publisher: Springer New York, NY

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer Science+Business Media New York 1981

  • Softcover ISBN: 978-1-4757-1737-2Published: 20 June 2013

  • eBook ISBN: 978-1-4757-1735-8Published: 11 November 2013

  • Edition Number: 1

  • Number of Pages: XII, 866

  • Topics: Physical Chemistry

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