Shape resonances in the elastic scattering of slow electrons by pyridine
Shape resonances in the elastic scattering of slow electrons by pyridine
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DOI：
10.1103/physreva.88.022705
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发表时间：
2013-08-14
影响因子：
2.9
通讯作者：
Bettega, Marcio H. F.
中科院分区：
文献类型：
--
作者：
Barbosa, Alessandra S.;Pastega, Diego F.;Bettega, Marcio H. F.
我们给出了低能电子与N杂环分子吡啶的弹性散射截面。我们在静态交换和静态交换极化近似中使用了赝势实现的Schwinger多通道方法，能量范围从0.1 eV到12 eV。计算的积分截面给出了属于B-1和A(2)对称性的两个pi*性质的低激发态共振和属于B-1对称性的较高激发态共振，它是形状共振和核激发共振的混合体。计算的共振位置与Nenner和Schulz的垂直附着能数据符合得很好。太棒了。[62,1747(1975)][J.雷拉特。菲奥姆。32,263(1983)]。我们将目前计算的苯、嘧啶和哒嗪的微分截面与实验数据进行比较。
We present cross sections for elastic scattering of low-energy electrons with the N-heterocyclic molecule pyridine. We employed the Schwinger multichannel method implemented with pseudopotentials in the static-exchange and static-exchange-polarization approximations, for energies ranging from 0.1 to 12 eV. The calculated integral cross section presents two low-lying shape resonances of pi* nature belonging to the B-1 and A(2) symmetries and a higher lying resonance, belonging to the B-1 symmetry, which is a mixture of shape and core-excited resonances. The computed resonance positions are in reasonable agreement with the vertical attachment energy data of Nenner and Schulz [J. Chem. Phys. 62, 1747 (1975)] and Modelli and Burrow [J. Electron Spectrosc. Relat. Phenom. 32, 263 (1983)]. We compare the present calculated differential cross sections with the experimental data for benzene, pyrimidine, and pyridazine.