Ab initio study of low-energy electron-ethane scattering

Journal Article · Thu Oct 15 04:00:00 EDT 1992 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.463781· OSTI ID:7011459

Sun, W ^[1]; McCurdy, C W ^[2]; Lengsfield, III, B H ^[3]

---

1. Department of Chemistry, The Ohio State University, Columbus, Ohio 43210 (United States)
2. Lawrence Livermore National Laboratory, National Energy Research Supercomputer Center, L-561, Livermore, California 94550 (United States)
3. Lawrence Livermore National Laboratory, Theoretical Atomic and Molecular Physics Group, L-438, Livermore, California 94550 (United States)

We report the results of the first {ital ab} {ital initio} study of low-energy electron-ethane scattering which includes the effect of target polarization. The complex-Kohn method is used in scattering calculations that employ both static-exchange and polarized-self-consistent-field (polarized-SCF) trial functions. Integral, momentum transfer, and differential elastic cross sections are reported for both staggered and eclipsed conformations. Overall agreement between our studies and the most recent experimental data is very good. For staggered ethane, our integral cross section shows a Ramsauer--Townsend minimum at 0.18 eV. This is only the second theoretical study to find such a minimum in a molecule that possesses a nonzero quadrupole moment. We find that a polarized-SCF wave function is needed to obtain reliable cross sections in the vicinity of the Ramsauer--Townsend minimum and that this polarized-SCF wave function also provides a good description of the 7.5 eV {ital f}-wave shape resonance. The low-energy cross sections we obtain for staggered and eclipsed C{sub 2}H{sub 6} differ very little from each other near the Ramsauer--Townsend minimum, but significant differences are found at higher energies.

• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 7011459
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 97:8; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

664300* -- Atomic & Molecular Physics-- Collision Phenomena-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ALKANES
COLLISIONS
CROSS SECTIONS
EARTH ATMOSPHERE
ELASTIC SCATTERING
ELECTRON COLLISIONS
ELECTRON-MOLECULE COLLISIONS
ENERGY DEPENDENCE
ENERGY RANGE
ETHANE
EV RANGE
EV RANGE 01-10
FUNCTIONS
HYDROCARBONS
JUPITER PLANET
MOLECULE COLLISIONS
MOMENTUM TRANSFER
ORGANIC COMPOUNDS
PLANETS
PLASMA SIMULATION
POLARIZED TARGETS
SATURN PLANET
SCATTERING
SIMULATION
TARGETS
WAVE FUNCTIONS