Liberti Valéria, Randi Pedro A S, Bettega Márcio H F, Souza Barbosa Alessandra
Departamento de Física, Universidade Federal do Paraná, Caixa Postal 19044, 81531-980 Curitiba, Paraná, Brazil.
J Phys Chem A. 2025 Feb 6;129(5):1361-1367. doi: 10.1021/acs.jpca.4c07822. Epub 2025 Jan 28.
In this work, we report elastic integral, differential, and momentum-transfer cross sections for the scattering of low-energy electrons by salicylic acid. The cross sections were calculated with the Schwinger multichannel method implemented with norm-conserving pseudopotential within the static-exchange and static-exchange plus polarization (SEP) approximations for energies up to 15 eV. In the SEP approximation, four π* resonances were found at around 0.023, 1.27, 3.60, and 6.80 eV. While the first three are shape resonances, the latter has a mixed shape and core-excited shape character. We compare our results with available measurements in the literature, and we also discuss the role of the second resonance in the production of [M-H] and [M-H] species through dissociative electron attachment.
在本工作中，我们报告了水杨酸对低能电子散射的弹性积分截面、微分截面和动量转移截面。采用施温格多通道方法，在静态交换和静态交换加极化（SEP）近似下，利用守恒规范赝势计算了能量高达15 eV时的截面。在SEP近似下，在约0.023、1.27、3.60和6.80 eV处发现了四个π*共振。前三个是形状共振，而后者具有混合形状和芯激发形状特征。我们将我们的结果与文献中的现有测量结果进行了比较，并且还讨论了第二个共振在通过解离电子附着产生[M-H]和[M-H]物种中的作用。
