The UK Molecular R-Matrix Scattering Package: a Computational Perspective

  • Charles J. Gillan
  • Jonathan Tennyson
  • Philip G. Burke

Abstract

The R-matrix theory has been presented in the previous chapters of this book from a theoretical standpoint. Such is its complexity however that a separate chapter, that is this one, must be devoted to the implementation of the theory as a set of computer programs. Obviously if the R-matrix theory or any other method of solving the electron molecule scattering problem is to be viable it must be economic in the sense that it can be used routinely to produce numeric data for comparison with experimental measurements. Today, this means that the theory can be coded as a set of one or more computer codes which can be run in realistic time scales to produce data. This chapter attempts to show how the R-matrix method has been implemented, by a collaboration in the UK, in order to meet this objective. The reader should remember that the program suite reported here has been, and continues to be, developed and maintained by many people including overseas visitors and not iust these authors.

Keywords

Nuclear Motion Virtual Orbital Hamiltonian Matrix Element Configuration State Function Numerical Basis Function 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media New York 1995

Authors and Affiliations

  • Charles J. Gillan
    • 1
  • Jonathan Tennyson
    • 2
  • Philip G. Burke
    • 1
  1. 1.Department of Applied Mathematics and Theoretical PhysicsQueen’s University of BelfastN. IrelandUK
  2. 2.Department of Physics and AstronomyUniversity College LondonLondonUK

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