Accurate /ital ab/ /ital initio/ treatment of low-energy electron collisions with polyatomic molecules: Resonant electron-formaldehyde scattering
We report the first results of a fully /ital ab/ /ital initio/ treatment of the scattering of low-energy electrons by formaldehyde. The calculations are carried out using the complex Kohn variational method, which is an anomaly-free algebraic variational procedure, and are implemented by a combination of analytic and adaptive, three-dimensional quadrature techniques. The calculations reveal a low-energy shape resonance of /sup 2/B/sub 1/ symmetry, which is prominent in the elastic differential cross section only at large scattering angles, and which has been observed experimentally. Its position is sensitive to target distortion effects which are accurately handled by inclusion of an optical potential calculated from first principles.
- Research Organization:
- Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94550(US); Department of Chemistry, The Ohio State University, Columbus, Ohio 43210; Theoretical Division, T-12, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
- DOE Contract Number:
- W-7405-ENG-48; W-7405-ENG-36
- OSTI ID:
- 5975236
- Journal Information:
- Phys. Rev. Lett.; (United States), Journal Name: Phys. Rev. Lett.; (United States) Vol. 63:3; ISSN PRLTA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ALDEHYDES
COLLISIONS
CROSS SECTIONS
DIFFERENTIAL CROSS SECTIONS
ELECTRON COLLISIONS
ELECTRON-MOLECULE COLLISIONS
ENERGY DEPENDENCE
FORMALDEHYDE
INELASTIC SCATTERING
MOLECULE COLLISIONS
ORGANIC COMPOUNDS
RESONANCE SCATTERING
SCATTERING
SYMMETRY
THREE-DIMENSIONAL CALCULATIONS
VARIATIONAL METHODS