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Phys. Rev. A 76, 012712 (2007) [6 pages]

Low-energy electron scattering by pyrazine

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Carl Winstead and Vincent McKoy
A. A. Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91125, USA

Received 4 June 2007; published 18 July 2007

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

©2007 The American Physical Society

URL:	http://link.aps.org/doi/10.1103/PhysRevA.76.012712
DOI:	10.1103/PhysRevA.76.012712
PACS:	34.80.Bm; 34.80.Gs 34.80.Bm Elastic scattering of electrons by atoms and molecules 34.80.Gs Molecular excitation and ionization by electron impact YEAR: 2007
KEYWORDS:	DNA, molecular configurations, molecule-electron collisions, organic compounds, resonant states

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