Departamento de Física, Universidade Federal do Paraná, Caixa Postal 19044, 81531-990 Curitiba, Paraná, Brazil.
J Chem Phys. 2017 Oct 28;147(16):164305. doi: 10.1063/1.5009025.
We present integral, momentum transfer, and differential cross sections for an elastic scattering of electrons by nitrobenzene. Our calculations employed the Schwinger multichannel method with pseudopotentials and were performed in the static-exchange and static-exchange plus polarization approximations. The cross sections were computed for impact energies up to 10 eV. We observed four resonances in the static-exchange calculations, and three when polarization effects were included. This result indicates that the low-lying resonance in the B symmetry of C group, observed in the static-exchange calculation, became a bound state when polarization was taken into account. Our calculations including polarization effects assigned the low-lying resonance located at 0.92 eV to the A symmetry and the other two resonances, located at 2.07 eV and 6 eV, to the B symmetry. These results compare well with the attachment energies obtained through electron transmission spectroscopy data and with dissociative electron attachment results for the NO sub-product, suggesting for the latter that the π resonances mediate the dissociation process.
我们给出了电子与硝基苯弹性散射的整体、动量转移和微分截面。我们的计算采用了赝势的 Schwinger 多通道方法，并在静态交换和静态交换加极化近似下进行。截面计算的冲击能量高达 10 eV。我们在静态交换计算中观察到了四个共振，而在包括极化效应时则观察到了三个共振。这一结果表明，在 C 组 B 对称中观察到的静态交换计算中的低能共振，当考虑极化时，成为一个束缚态。我们的计算包括极化效应，将位于 0.92 eV 的低能共振分配给 A 对称，而位于 2.07 eV 和 6 eV 的另外两个共振分配给 B 对称。这些结果与通过电子传输光谱数据获得的附着能以及对 NO 副产物的离化电子附着结果很好地吻合，这表明后者的π共振介导了离解过程。
