Beyond the primitive separable exchange approximation in electron-molecule scattering
- Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94550 (United States)
Separable approximations have been used in electron-molecule scattering calculations to avoid the computation of two-electron matrix elements involving continuum functions. We show that such matrix elements involving one continuum function (proportional to a spherical Bessel function at large distances) and three Gaussian functions can be reduced to a single numerical quadrature of an integral involving ordinary two-election integrals over only Gaussian functions. Using these integrals in the Kohn variational method for electron-molecule scattering allows one to avoid the limitations of a primitive separable approximation for exchange interactions by replacing it with a more stable Schwinger separable expansion. The procedure is demonstrated for electron scattering from the 2 {sup 3}{ital S} state of helium.
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 7034872
- Journal Information:
- Physical Review A. General Physics; (United States), Journal Name: Physical Review A. General Physics; (United States) Vol. 46:1; ISSN 1050-2947; ISSN PLRAA
- Country of Publication:
- United States
- Language:
- English
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