Department of Physics and Astronomy, The Open University, Walton Hall, Milton Keynes, MK7 6AA, United Kingdom.
J Chem Phys. 2011 Oct 14;135(14):144308. doi: 10.1063/1.3650236.
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.
我们呈现了使用 R 矩阵方法进行的关于电子与吡嗪碰撞的从头算散射计算的结果，这些计算是在不同的近似水平下进行的。我们证实了现有关于三个著名的π*形状共振的实验和理论理解。此外，我们发现了许多核激发共振（高于 4.8eV），并确定了它们最可能的母体状态。我们还给出了微分截面，表明在低能下对所选散射模型非常敏感。我们就这种类型的靶散射计算模型的选择提出了建议。
