Bettega, M. H. F. and Winstead, C. and McKoy, V. (2003) Low-energy electron scattering by methylsilane. Journal of Chemical Physics, 119 (2). pp. 859-865. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:BETjcp03
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We report calculated elastic and inelastic cross sections for low-energy electron collisions with methylsilane, CH3SiH3, obtained using the Schwinger multichannel method. The elastic cross sections, obtained within the static-exchange approximation, are compared with elastic results for C2H6 and Si2H6. Electron-impact excitation cross sections were computed for sixteen electronic states arising from excitation out of the two highest-lying valence orbitals. The dissociation of the lowest few states was examined through limited electronic-structure calculations, which indicated that the 2 1,3A1 states dissociate to CH3SiH + H2 while the 1 1,3E states dissociate to CH3 + SiH3.
|Additional Information:||©2003 American Institute of Physics. (Received 28 January 2003; accepted 31 March 2003) This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, and by the U.S. National Science Foundation under the U.S.–Brazil Cooperative Research program. M.H.F.B. acknowledges support from Brazilian agency Conselho Nacional de Desenvolvimento Científico Tecnológico (CNPq), from the Paraná state agency Fundação Araucária, and from FUNPAR. We are grateful to Intel Corporation for an equipment grant used to construct the computer cluster where most of these calculations were run. Calculations were also performed using facilities of CENAPAD-SP, of the Center for Advanced Computing Research (CACR) at the California Institute of Technology, and of the JPL/Caltech Supercomputer Project. The authors are grateful for assistance of CACR staff, especially Sharon Brunett and Heidi Lorenz-Wirzba.|
|Subject Keywords:||organic compounds; molecule-electron collisions; electron impact excitation; molecular electronic states; excited states; electron impact dissociation|
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|Deposited On:||14 Aug 2007|
|Last Modified:||26 Dec 2012 09:39|
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