Isotope effect in dissociative electron attachment to HCN

Journal Article · Tue Mar 15 04:00:00 EDT 2011 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.83.032709· OSTI ID:21541287

Chourou, S T; Orel, A E ^[1]

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1. Department of Applied Science, University of California, Davis, Davis CA 95616 (United States)

We performed nuclear dynamics calculations on HCN and DCN to study the isotope effect in dissociative electron attachment. Our previous calculations at 333 K led to a ratio {sigma}{sup (CN-/HCN)}/{sigma}{sup (CN-/DCN)} of about 13, which is significantly higher than recent experimental findings. This discrepancy is attributed to the neglect of correlation and polarization effects in the scattering calculation performed. We carried out a relaxed-self-consistent field calculation to determine the variation of the resonance parameters under these effects. We observe a shift in the positions of the shape resonance as well as a narrowing of the autoionization widths resulting in an isotope ratio of 3.2 at T=333 K; in closer agreement with the measured value.

• OSTI ID: 21541287
• Journal Information: Physical Review. A, Journal Name: Physical Review. A Journal Issue: 3 Vol. 83; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
AUTOIONIZATION
CALCULATION METHODS
CORRELATIONS
DIMENSIONLESS NUMBERS
ELECTRON ATTACHMENT
HYDROCYANIC ACID
HYDROGEN COMPOUNDS
INORGANIC ACIDS
INORGANIC COMPOUNDS
IONIZATION
ISOTOPE EFFECTS
ISOTOPE RATIO
LEVEL WIDTHS
POLARIZATION
RESONANCE
SCATTERING
SELF-CONSISTENT FIELD