Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules

1. Front Matter

   Pages i-ix

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2. Recent Advances in Electronic Structure Theory and Their Influence on the Accuracy of Ab initio Potential Energy Surfaces

   • Charles W. Bauschlicher Jr., Stephen R. Langhoff, Peter R. Taylor

   Pages 1-21

3. Modern Electronic Structure Calculations: The Accurate Prediction of Spectroscopic Band Origins

   • Nicholas C. Handy

   Pages 23-36

4. Potential Energy Surfaces of Several Elementary Chemical Reactions

   • Keiji Morokuma, Koichi Yamashita, Satoshi Yabushita

   Pages 37-56

5. Calculation and Characterization of Reaction Valleys for Chemical Reactions

   • Thom H. Dunning Jr., Lawrence B. Harding, Elfi Kraka

   Pages 57-71

6. Computed Potential Energy Surfaces for Chemical Reactions

   • Stephen P. Walch, Celeste McMichael Rohlfing

   Pages 73-83

7. An Ab Initio Study on the Coordination of Formaldehyde, Carbon Dioxide, Dinitrogen, and Related Molecules to Iron(0) and Nickel(0) Fragments

   • M. Rosi, A. Sgamellotti, F. Tarantelli, C. Floriani

   Pages 85-94

8. Kinetic Paths from the Hyperspherical Perspective: Ab initio Potential Energy Surface for the O(³ P) + H ₂ Reaction

   • Vincenzo Aquilanti, Simonetta Cavalli, Gaia Grossi, Marzio Rosi, Antonio Sgamellotti, Francesco Tarantelli

   Pages 95-103

9. Exact Quantum Results for Reactive Scattering using Hyperspherical (APH) Coordinates

   • G. A. Parker, R. T. Pack, A. Laganà, B. J. Archer, J. D. Kress, Z. Bačić

   Pages 105-129

10. Computational Strategies and Improvements in the Linear Algebraic Variational Approach to Rearrangement Scattering

    • David W. Schwenke, Mirjana Mladenovic, Meishan Zhao, Donald G. Truhlar, Yan Sun, Donald J. Kouri

    Pages 131-168

11. How Variational Methods in Scattering Theory Work

    • B. Ramachandran, Robert E. Wyatt

    Pages 169-185

12. Quantum Dynamics of Small Systems using Discrete Variable Representations

    • J. C. Light, R. M. Whitnell, T. J. Park, S. E. Choi

    Pages 187-213

13. Finite Element Calculations of Scattering Matrices for Atom-Diatom Reactive Collisions. Experiences on an Alliant FX/8

    • J. Linderberg

    Pages 215-221

14. Investigations with the Finite Element Method. The collinear H + H ₂, F + H ₂ and Ne + H ⁺ ₂ reactions

    • Ralph Jaquet

    Pages 223-233

15. Calculation of Multichannel Eigenvalues and Resonances

    • Roger W. Anderson

    Pages 235-249

16. Accurate Determination of Polyatomic Infrared Spectra

    • C. Iung, C. Leforestier

    Pages 251-259

17. The Calculation of Ro-Vibrational Spectra Using Supercomputers

    • Jonathan Tennyson, Steven Miller, Brian T. Sutcliffe

    Pages 261-270

18. Approximate Quantum Techniques for Atom Diatom Reactions

    • A. Laganà, E. Garcia, O. Gervasi

    Pages 271-294

19. Approximate Quantum Mechanical Calculations on Molecular Energy Transfer and Predissociation

    • D. C. Clary

    Pages 295-325

20. Temperature-Dependent Rate Constants for Ion-Dipole Reactions: C+(2P) + HCl(X 1∑+)

    • Christopher E. Dateo, David C. Clary

    Pages 327-338

The need for accurate computational procedures to evaluate detailed properties of gas phase chemical reactions is evident when one considers the wealth of information provided by laser, molecular beam and fast How experiments. By stressing ordinary scalar computers to their limiting performance quantum chemistry codes can already provide sufficiently accurate estimates of the stability of several small molecules and of the reactivity of a few elementary processes. However, the accurate characterization of a reactive process, even for small systems, is so demanding in terms of computer resources to make the use of supercomputers having vector and parallel features unavoidable. Sometimes to take full advantage from these features all is needed is a restructure of those parts of the computer code which perform vector and matrix manipulations and a parallel execution of its independent tasks. More often, a deeper restructure has to be carried out. This may involve the problem of choosing a suitable computational strategy or the more radical alternative of changing the theoretical treatment. There are cases, in fact, where theoretical approaches found to be inefficient on a scalar computer exhibit their full computational strength on a supercomputer.

• Potential
• algorithms
• chemical reaction
• dynamics
• eigenvalue
• finite element method
• kinetics
• quantum chemistry
• scattering theory
• stability
• structure

• Department of Chemistry, University of Perugia, Perugia, Italy

  Antonio Laganà

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