Elastic and inelastic low-energy electron collisions with pyrazine
Abstract
We present results of ab-initio scattering calculations for electron collisions with pyrazine using the R-matrix method, carried out at various levels of approximation. We confirm the existing experimental and theoretical understanding of the three well-known π* shape resonances. In addition, we find numerous core-excited resonances (above 4.8 eV) and identify their most likely parent states. We also present differential cross sections, showing high sensitivity to the scattering model chosen at low energies. We make recommendations regarding the selection of models for scattering calculations with this type of targets.
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- October 2011
- DOI:
- 10.1063/1.3650236
- Bibcode:
- 2011JChPh.135n4308M
- Keywords:
-
- ab initio calculations;
- molecule-electron collisions;
- organic compounds;
- resonant states;
- 34.80.Bm;
- 34.80.Gs;
- 31.15.vj;
- Elastic scattering of electrons by atoms and molecules;
- Molecular excitation and ionization by electron impact;
- Electron correlation calculations for atoms and ions: excited states