Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, Campus de Caparica, Lisboa 2829-516, Portugal.
School of Physical Sciences, The Open University, Walton Hall, Milton Keynes MK7 6AA, United Kingdom.
J Chem Phys. 2019 Feb 14;150(6):064307. doi: 10.1063/1.5081813.
We present detailed ab initio scattering calculations using the R-matrix method for electron collisions with the most stable conformer of α-alanine. The shape resonances that we identify are in good agreement with earlier calculations and experiments. Core-excited and mixed-character resonances are identified and characterized computationally for the first time. Dissociative electron attachment results are discussed in relation to the resonances identified.
我们呈现了使用 R 矩阵方法对电子与α-丙氨酸最稳定构象碰撞的详细从头算散射计算。我们确定的形状共振与早期的计算和实验结果非常吻合。首次通过计算对芯激发和混合特征共振进行了识别和描述。讨论了与所确定的共振有关的离化电子俘获结果。
