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

Winstead, C. and Hipes, P. G. and Lima, M. A. P. and McKoy, V. (1991) Studies of electron collisions with polyatomic molecules using distributed-memory parallel computers. Journal of Chemical Physics, 94 (8). pp. 5455-5461. ISSN 0021-9606. doi:10.1063/1.460480.

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Elastic electron scattering cross sections from 5–30 eV are reported for the molecules C_2H_4, C_2H_6, C_3H_8, Si_2H_6, and GeH_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.

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Additional Information:© 1991 American Institute of Physics. (Received 13 November 1990; accepted 10 January 1991) It is a pleasure to thank the following individuals for their encouragement and support of this work: Don Austin of the Department of Energy; Terry Cole, Dave Curkendall, and Edith Huang of JPL; and Geoffrey Fox, Paul Messina, and Heidi Lorenz-Wirzba of the Caltech Concurrent Computation Program. Parallel computing facilities were provided by the Hypercube Project of JPL and the Caltech Concurrent Supercomputing Facility. Support by the Applied Mathematical Sciences Program of the Department of Energy, the Strategic Defense Initiative Organization through the Army Research Office, the National Science Foundation (PHY-8901S15 and INT-8714948), and JPL is also gratefully acknowledged. Work at the California Institute of Technology was supported by the Air Force Office of Scientific Research through Grant No. AFOSR-89-0132. Portions of these calculations made use of resources provided by the JPL/Caltech Supercomputing Project and by the National Center for Supercomputing Applications at the University of Illinois, which is supported by the National Science Foundation.
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Department of Energy (DOE)UNSPECIFIED
Strategic Defense Initiative Organization (SDIO)UNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
Air Force Office of Scientific Research (AFOSR)AFOSR-89-0132
Issue or Number:8
Record Number:CaltechAUTHORS:20151028-114732912
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Official Citation:Studies of electron collisions with polyatomic molecules using distributed‐memory parallel computers Winstead, C. and Hipes, P. G. and Lima, M. A. P. and McKoy, V., The Journal of Chemical Physics, 94, 5455-5461 (1991), DOI:
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:61650
Deposited By: George Porter
Deposited On:10 Nov 2015 16:19
Last Modified:10 Nov 2021 22:52

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