Published March 15, 1979 | Version v1
Journal article

Electron--molecule scattering in momentum space

Creators

  • 1. Health and Safety Research Division, Oak Ridge National Laboratory, Oak Ridge,Tennessee 37830 and Department of Chemistry, University of Alabama,Tuscaloosa, Alabama 35486

Description

We examine the Fourier transform of the Schroedinger equation for electron--molecule scattering, treated as potential scattering from a multicenter distribution of charged fixed in space. When the angle theta between R,the internuclear vector of a diatomic target, and q, the momentum transfer, is held fixed during the collision, then the directions of incidence and scattering are fixed relative to R. The process is then described as having a dynamical dependence on the magnitude of q, q, from which the scattering angle is determined, and a parametric dependence on q's direction relative to R. This approximation is used routinely at high energies in the calculation of the Born amplitude. Fixed--nuclei coordinate--space studies suggest that this approximation can be extended to low energies, provided the amplitude is taken from the solution of the integral equation of momentum space rather than from its inhomogeneity, proportional to the Born amplitude. We constrain R to be in the same direction relative to q', a virtual momentum transfer belonging to the kernel, as it is to q.Calculations are performed for the e, H2 scattering in the static approximation, and cross sections averaged over theta/sub R/ are shown to be in good agreement with cross sections calculated by use of coupled spherical and coupled spheroidal partial wave theories. The angular distribution in the static approximation is also calculated at an incident energy close to 7 eV, where exchange is relatively unimportant. This result is in reasonably good agreement with that of R matrix theory in the static--exchange approximation. The extension of the theory to treat exchange is formulated and discussed. Also its extension to treat more complicated molecular targets is discussed

Additional details

Publishing Information

Journal Title
J. Chem. Phys.
Journal Volume
70
Journal Issue
6
Series
J. Chem. Phys.
Journal Page Range
2663-2669

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