Journal
PHYSICAL REVIEW A
Volume 79, Issue 2, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevA.79.022706
Keywords
electron attachment; electron capture; ground states; molecular configurations; molecule-electron collisions; organic compounds; polarisation; pseudopotential methods
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We present cross sections for elastic collisions of low-energy electrons with acetic acid. We employed the Schwinger multichannel method with pseudopotentials in the static-exchange and static-exchange plus polarization approximations, for energies ranging from 0.1 to 10 eV. We found a pi(*) shape resonance around 1.7 eV, corresponding to the A(') symmetry of the C-s group. This resonant state was assigned to the experimental dissociative electron attachment peak at 1.7 eV yielding CH3COO-+H. We also performed a series of electronic structure calculations using a small basis set for acetic, formic, and trifluoroacetic acids, which exhibit a similar behavior with respect to the dissociative electron attachment. We believe that hydrogen elimination triggered off by electron capture into a pi(*) resonance could be a general property of carboxylic acids.
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