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Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules

  • Book
  • © 1989

Overview

Editors:
  1. Antonio Laganà

    1. Department of Chemistry, University of Perugia, Perugia, Italy

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Part of the book series: Nato Science Series C: (ASIC, volume 277)

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Table of contents (25 chapters)

  1. Classical Path Approach to Inelastic and Reactive Scattering

    • Gert Due Billing
    Pages 339-356

  2. Intramolecular Energy Transfer in HC and HO Overtone Excited Molecules

    • J. Santamaría, A. García Ayllón, C. Getino, P. A. Enríquez
    Pages 357-366

  3. Classical Trajectory Studies of Gas Phase Reaction Dynamics and Kinetics Using Ab initio Potential Energy Surfaces

    • Richard L. Jaffe, Merle D. Pattengill, David W. Schwenke
    Pages 367-382

  4. Quasiclassical Calculations for Alkali and Alkaline Earth + Hydrogen Halide Chemical Reactions Using Supercomputers

    • J. M. Alvariño, E. Garcia, A. Laganà
    Pages 383-393

  5. Dynamics of the Atom Transfer Reaction: Cl+HCl→ClH+Cl

    • J. N. L. Connor, W. Jakubetz
    Pages 395-411

  6. The Modelling of Complex Gas Phase Reactions: From Expert Systems to Supercomputers

    • G. M. Côme, G. Scacchi
    Pages 413-432

  7. Back Matter

    Pages 433-441
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Keywords

About this book

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.

Editors and Affiliations

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

    Antonio Laganà

Bibliographic Information

  • Book Title: Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules

  • Editors: Antonio Laganà

  • Series Title: Nato Science Series C:

  • DOI: https://doi.org/10.1007/978-94-009-0945-8

  • Publisher: Springer Dordrecht

  • eBook Packages: Springer Book Archive

  • Copyright Information: Kluwer Academic Publishers 1989

  • Hardcover ISBN: 978-0-7923-0226-1Due: 30 June 1989

  • Softcover ISBN: 978-94-010-6915-1Published: 12 October 2011

  • eBook ISBN: 978-94-009-0945-8Published: 06 December 2012

  • Series ISSN: 1389-2185

  • Edition Number: 1

  • Number of Pages: 452

  • Topics: Physical Chemistry, Theoretical, Mathematical and Computational Physics, Classical Mechanics

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