Ab initio study of low-energy electron collisions with ethylene

Journal Article · Mon Dec 01 04:00:00 EST 2003 · Physical Review. A

DOI:https://doi.org/10.1103/PhysRevA.68.062707· OSTI ID:20640488

Trevisan, C S; Orel, A E ^[1]; Rescigno, T N ^[2]

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1. Department of Applied Science, University of California, Davis, California 95616 (United States)
2. Lawrence Berkeley National Laboratory, Computing Sciences, Berkeley, California 94720 (United States)

We present the results of an investigation of elastic electron scattering by ethylene C{sub 2}H{sub 4} with incident electron energies ranging from 0.5 to 20 eV, using the complex Kohn variational method. These fully ab initio calculations accurately reproduce experimental angular differential cross sections at energies below 3 eV. Low-energy electron scattering by ethylene is sensitive to the inclusion of electronic correlation and target-distortion effects. We therefore report results that describe the dynamic polarization of the target by the incident electron and involve calculations over a range of different geometries, including the effects of nuclear motion in the resonant {sup 2}B{sub 2g} symmetry with an adiabatic nuclei treatment of the C-C stretch mode. The inclusion of dynamic polarization and the effect of nuclear motion are equally critical in obtaining accurate results. The calculated cross sections are compared with recent experimental measurements.

• OSTI ID: 20640488
• Journal Information: Physical Review. A, Journal Name: Physical Review. A Journal Issue: 6 Vol. 68; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
DIFFERENTIAL CROSS SECTIONS
ELECTRON CORRELATION
ELECTRON-MOLECULE COLLISIONS
ELECTRONS
ETHYLENE
EV RANGE
GEOMETRY
POLARIZATION
SCATTERING
SYMMETRY
VARIATIONAL METHODS