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Progress Toward the Application of Complex Coordinate and Complex Basis Function Techniques to Molecular Resonance Calculations

  • C. William McCurdy

Abstract

In this talk I will discuss some recent developments in complex coordinate and basis function techniques which are beginning to make possible the application of these techniques to the treatment of molecular resonance phenomena. I will avoid any detailed discussion of the history of successful applications to atomic resonances and atomic photoionization. That history is in itself sufficient to furnish material for a review.1 Instead I will concentrate mainly on the discussion of two problems which have, until recently, slowed the development of generalizations of complex coordinate and basis function approaches suitable for molecular resonance calculations.

Keywords

Photoionization Cross Section Momentum Represen Complex Scaling Molecular Resonance Electron Repulsion Integral 
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References

  1. 1.
    I give here only a very abbreviated bibliography of papers dealing with the atomic applications: J. Nuttall and H. L. Cohen, Phys. Rev. 188, 1542 (1969);Google Scholar
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  7. Also see: International Journal of Quantum Chemistry 14 number 4 (October 1978) which is devoted entirely to complex scaling and contains articles on computational aspects of the problem as well as more rigorous mathematical discussions.Google Scholar
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    I am indebted to W. P. Reinhardt for pointing this fact out to me.Google Scholar
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    B. Simon, Phys. Letters, accepted for publication.Google Scholar
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    I. W. Herbst and B. Simon, Phys. Rev. Lett. 41, 67 (1978).CrossRefGoogle Scholar
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    C. W. McCurdy, work in progress. It may be possible to combine complex scaling in the Hamiltonian with contour rotations in all matrix elements to produce a practical version of “exterior complex scaling.”Google Scholar
  29. 20.
    Simon has discussed some unsolved mathematical problems in a rigorous overview of complex scaling. See B. Simon, Int. J. Quant. Chem. 14, 529 (1978).Google Scholar

Copyright information

© Plenum Press, New York 1979

Authors and Affiliations

  • C. William McCurdy
    • 1
  1. 1.Department of ChemistryThe Ohio State UniversityColumbusUSA

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