Shape and core excited resonances in electron collisions with diazines

Mašin, Zdeněk and Gorfinkiel, Jimena D. (2012). Shape and core excited resonances in electron collisions with diazines. Journal of Chemical Physics, 137(20), article no. 204312.

DOI: https://doi.org/10.1063/1.4767345

URL: http://link.aip.org/link/?JCP/137/204312

Abstract

We present a comprehensive ab-initio study of electron collisions with pyrazine, pyrimidine, and pyridazine. The emphasis is placed on the identification and characterization of electron resonances in these systems. We use the R-matrix method and show that analysing the time-delay reveals resonances whose signature is not visible in the eigenphase sums. In addition to the well known π* resonances below 5 eV, we find three core-excited shape resonances in the energy range 5.5–8.5 eV and a few Feshbach resonances in the dipolar molecules. Additionally, 11 resonances with little effect on the elastic scattering from ground state diazines (but significant effect in elastic collisions with the molecules in an excited state) are found and characterized. We correlate these resonances across the three molecules and discuss their possible correspondence to resonances described in earlier studies on uracil.

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