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Low-energy electron scattering by pyrazine

Winstead, Carl and McKoy, Vincent (2007) Low-energy electron scattering by pyrazine. Physical Review A, 76 (1). Art. No. 012712. ISSN 1050-2947. https://resolver.caltech.edu/CaltechAUTHORS:WINpra07

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Abstract

We report cross sections for low-energy elastic electron collisions with the diazabenzene molecule pyrazine, obtained from first-principles calculations. The integral elastic cross section exhibits three sharp peaks that are nominally shape resonances associated with trapping in the vacant pi* molecular orbitals. Although the two lowest-energy resonances do in fact prove to be nearly pure single-channel shape resonances, the third contains a considerable admixture of core-excited character, and accounting for this channel coupling effect is essential to obtaining an accurate resonance energy. Such resonant channel coupling has implications for electron interactions with the DNA bases, especially the pyrimidine bases for which pyrazine is a close analog. In the absence of data on pyrazine itself, we compare our elastic differential cross section to measurements on benzene and find close agreement.


Item Type:Article
Additional Information:©2007 The American Physical Society (Received 4 June 2007; published 18 July 2007) This work was supported by the Department of Energy, Office of Basic Energy Sciences. We gratefully acknowledge use of the computational resources of the Jet Propulsion Laboratory’s Supercomputing and Visualization Facility.
Subject Keywords:DNA; molecular configurations; molecule-electron collisions; organic compounds; resonant states
Issue or Number:1
Record Number:CaltechAUTHORS:WINpra07
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:WINpra07
Alternative URL:http://dx.doi.org/10.1103/PhysRevA.76.012712
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:8455
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:14 Aug 2007
Last Modified:02 Oct 2019 23:51

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