Accurate ab initio treatment of low-energy electron collisions with ethylene

Journal Article · Mon May 27 00:00:00 EDT 1991 · Physical Review Letters; (USA)

DOI:https://doi.org/10.1103/PhysRevLett.66.2728· OSTI ID:5467199

Schneider, B I ^[1]; Rescigno, T N; Lengsfield, III, B H ^[2]; McCurdy, C W ^[3]

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1. Theoretical Division, T-12, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (USA)
2. Lawrence Livermore National Laboratory, P. O. Box 808, Livermore, California 94550 (USA)
3. Department of Chemistry, The Ohio State University, Columbus, Ohio 43210 (USA)

We report the results of a complex Kohn variational calculation of the low-energy electron scattering from ethylene, C{sub 2}H{sub 4}. Our calculations are the first to confirm the existence of the Ramsauer-Townsend effect in a molecule which possesses a permanent quadrupole moment and suggest that such minima may be found in electron-scattering cross sections for many nonpolar molecules. The calculations also reveal a low-energy shape resonance in {sup 2}{ital B}{sub 2{ital g}} symmetry at 1.83 eV, in excellent agreement with both beam and swarm measurements.

• DOE Contract Number: W-7405-ENG-36; W-7405-ENG-48
• OSTI ID: 5467199
• Journal Information: Physical Review Letters; (USA), Journal Name: Physical Review Letters; (USA) Vol. 66:21; ISSN PRLTA; ISSN 0031-9007
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ACCURACY
ALKENES
ATOM COLLISIONS
COLLISIONS
CORRELATIONS
CROSS SECTIONS
DATA
ELECTRON COLLISIONS
ELECTRON-ATOM COLLISIONS
ENERGY DEPENDENCE
ENERGY RANGE
ETHYLENE
EV RANGE
HYDROCARBONS
INFORMATION
NUMERICAL DATA
ORGANIC COMPOUNDS
QUADRUPOLE MOMENTS
RAMSAUER EFFECT
THEORETICAL DATA
VARIATIONAL METHODS