title: Shape and core excited resonances in electron collisions with diazines.
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.
authors.affiliation: Department of Physical Sciences, The Open University, Walton Hall, Milton Keynes MK7 6AA, United Kingdom. z.masin@open.ac.uk
authors.forename: Zdeněk
authors.initials: Z
authors.lastname: Mašín
authors.forename: Jimena D
authors.initials: JD
authors.lastname: Gorfinkiel
mesh_terms: D004583:Electrons; D008958:Models, Molecular; D011719:Pyrazines / Q000737:chemistry*; D011724:Pyridazines / Q000737:chemistry*; D011743:Pyrimidines / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D011719:Pyrazines; D011724:Pyridazines; D011743:Pyrimidines; C062482:pyridazine; C030986:pyrimidine