Studies of electron collisions with polyatomic molecules using distributed-memory parallel computers

Journal Article · Mon Apr 15 04:00:00 EDT 1991 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.460480· OSTI ID:5622306

Winstead, C; Hipes, P G; Lima, M A.P.; McKoy, V ^[1]

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1. A. A. Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91125 (US)

Elastic electron scattering cross sections from 5--30 eV are reported for the molecules C{sub 2}H{sub 4}, C{sub 2}H{sub 6}, C{sub 3}H{sub 8}, Si{sub 2}H{sub 6}, and GeH{sub 4}, obtained using an implementation of the Schwinger multichannel method for distributed-memory parallel computer architectures. These results, obtained within the static-exchange approximation, are in generally good agreement with the available experimental data. These calculations demonstrate the potential of highly parallel computation in the study of collisions between low-energy electrons and polyatomic gases. The computational methodology discussed is also directly applicable to the calculation of elastic cross sections at higher levels of approximation (target polarization) and of electronic excitation cross sections.

• OSTI ID: 5622306
• Journal Information: Journal of Chemical Physics; (USA), Journal Name: Journal of Chemical Physics; (USA) Journal Issue: 8 Vol. 94:8; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ALKANES
ALKENES
COLLISIONS
COMPUTER CALCULATIONS
CROSS SECTIONS
ELASTIC SCATTERING
ELECTRON COLLISIONS
ELECTRON-MOLECULE COLLISIONS
ENERGY RANGE
ETHANE
ETHYLENE
EV RANGE
EV RANGE 01-10
EV RANGE 10-100
GERMANIUM COMPOUNDS
GERMANIUM HYDRIDES
HYDRIDES
HYDROCARBONS
HYDROGEN COMPOUNDS
MOLECULE COLLISIONS
ORGANIC COMPOUNDS
ORGANIC SILICON COMPOUNDS
PARALLEL PROCESSING
PROGRAMMING
PROPANE
SCATTERING
SILANES
SILICON COMPOUNDS