Jump to main content
Jump to site search


Low-energy electron scattering by cyanamide: anion spectra and dissociation pathways

Author affiliations

Abstract

The low-energy anion spectra of cyanamide and its rare tautomer carbodiimide were surveyed with elastic electron scattering calculations. Our assignments differ qualitatively and quantitatively from a previous theoretical report. We support that both tautomers present two π* and two Image ID:d0cp00806k-t1.gif shape resonances, while cyanamide should also display a dipole bound state and a Image ID:d0cp00806k-t2.gif shape resonance. Available dissociative electron attachment measurements have shown several structures for dehydrogenation below 4 eV, but no sharp peaks related to vibrational Feshbach resonances. The absence of these resonances is explained by the lack of a potential barrier for tunneling of the hydrogen atom, despite the coupling between dipole bound and Image ID:d0cp00806k-t3.gif states. We found that the π* resonances initiate the dynamics that lead to hydrogen loss at 1.5, 2.5 and 3 eV. The later two structures arise from the anion states of cyanamide, while carbodiimide should account for the lower-lying one. The rarity of the second tautomer would be offset by its larger dissociative electron attachment cross section, enough to leave a distinct signature in the measured ion yield spectra. Low-energy electrons should thus decompose carbodiimide much more efficiently than cyanamide.

Graphical abstract: Low-energy electron scattering by cyanamide: anion spectra and dissociation pathways

Back to tab navigation

Supplementary files

Article information


Submitted
12 Feb 2020
Accepted
21 Mar 2020
First published
23 Mar 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

Low-energy electron scattering by cyanamide: anion spectra and dissociation pathways

L. S. Maioli, F. Kossoski and M. H. F. Bettega, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/D0CP00806K

Social activity

Search articles by author

Spotlight

Advertisements