Potential Energy Surfaces and Dynamics Calculations

for Chemical Reactions and Molecular Energy Transfer

  • Donald G. Truhlar

Table of contents

  1. Front Matter
    Pages i-xii
  2. William L. Hase
    Pages 1-35
  3. George F. Adams, Gary D. Bent, Rodney J. Bartlett, George D. Purvis
    Pages 133-167
  4. Lawrence B. Harding, H. B. Schlegel, R. Krishnan, J. A. Pople
    Pages 169-183
  5. John W. Brady, Jimmie D. Doll, Donald L. Thompson
    Pages 213-241
  6. Keiji Morokuma, Shigeki Kato
    Pages 243-264
  7. George C. Schatz
    Pages 287-310
  8. Thom. H. Dunning Jr., Stephen P. Walch, Albert F. Wagner
    Pages 329-357
  9. P. A. Whitlock, J. T. Muckerman, P. M. Kroger
    Pages 551-586
  10. Michael J. Rothman, Lawrence L. Lohr Jr., Carl S. Ewig, John R. Van Wazer
    Pages 653-660
  11. Anthony K. Rappé, William A. Goddard III
    Pages 661-684
  12. David A. Micha
    Pages 685-702
  13. V. Khare, D. E. Fitz, D. J. Kouri, D. Evans, D. K. Hoffman
    Pages 717-736
  14. Paul L. DeVries, Thomas F. George
    Pages 759-769
  15. M. J. Redmon, R. J. Bartlett, B. C. Garrett, G. D. Purvis III, P. M. Saatzer, G. C. Schatz et al.
    Pages 771-803
  16. Back Matter
    Pages 857-866

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.


Activation Atom atoms chemical reaction decomposition dynamics energy experiment metals molecule reactions scattering society structure

Editors and affiliations

  • Donald G. Truhlar
    • 1
  1. 1.University of MinnesotaMinneapolisUSA

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