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Low-energy electron scattering by deoxyribose and related molecules

Winstead, Carl and McKoy, Vincent (2006) Low-energy electron scattering by deoxyribose and related molecules. Journal of Chemical Physics, 125 (7). Art. No. 074302. ISSN 0021-9606. doi:10.1063/1.2263824.

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We apply first-principles computational methods to study elastic scattering of low-energy electrons by 2-deoxyribose and 2-deoxyribose monophosphate, which are of interest as components of the DNA backbone, and to tetrahydrofuran (THF), which has been studied as a deoxyribose analog. To investigate the dependence of the scattering process on the molecular conformation, we examine Cs and C2 conformers of THF as well as the planar C2v geometry imposed in earlier calculations. There is little difference between the elastic cross sections determined at the nonplanar geometries, but there are noticeable differences between those results and the cross sections computed using the planar ring. By comparing results for tetrahydrofuran obtained with and without inclusion of polarization effects, we obtain energy shifts that are applied to the computed resonance positions for deoxyribose and deoxyribose monophosphate.

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Additional Information:©2006 American Institute of Physics (Received 8 June 2006; accepted 10 July 2006; published online 17 August 2006) Sergio d’A. Sanchez performed preliminary calculations on deoxyribose while a visitor at Caltech. The authors gratefully acknowledge support of this work by the U.S. Department of Energy, Office of Basic Energy Sciences, and use of the computational resources of the Caltech-JPL Supercomputing Project.
Subject Keywords:molecule-electron collisions; DNA; molecular configurations; ab initio calculations
Issue or Number:7
Record Number:CaltechAUTHORS:WINjcp06a
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:6196
Deposited By: Archive Administrator
Deposited On:28 Nov 2006
Last Modified:08 Nov 2021 20:31

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