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Low-energy electron collisions with glycine

机译:低能电子与甘氨酸的碰撞

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We report cross sections for elastic electron scattering by gas phase glycine (neutral form), obtained with the Schwinger multichannel method. The present results are the first obtained with a new implementation that combines parallelization with OpenMP directives and pseudopotentials. The position of the well known shape resonance ranged from 2.3 eV to 2.8 eV depending on the polarization model and conformer. For the most stable isomer, the present result (2.4 eV) is in fair agreement with electron transmission spectroscopy assignments (1.93 0.05 eV) and available calculations. Our results also point out a shape resonance around 9.5 eV in the A ′ symmetry that would be weakly coupled to vibrations of the hydroxyl group. Since electron attachment to a broad and lower lying orbital located on the OH bond has been suggested the underlying mechanism leading to dissociative electron attachment at low energies, we sought for a shape resonance around ~4 eV. Though we obtained cross sections with the target molecule at the equilibrium geometry and with stretched OH bond lengths, least-squares fits to the calculated eigenphase sums did not point out signatures of this anion state (though, in principle, it could be hidden in the large background). The low energy (~1 eV) integral cross section strongly scales as the bond length is stretched, and this could indicate a virtual state pole, since dipole supported bound states are not expected at the geometries addressed here.
机译:我们报告了用Schweinger多通道方法获得的气相甘氨酸(中性形式)进行弹性电子散射的截面。本结果是使用结合了OpenMP伪指令和伪电位的并行化的新实现首次获得的。众所周知的形状共振的位置在2.3 eV至2.8 eV的范围内,具体取决于极化模型和构象异构体。对于最稳定的异构体,当前结果(2.4 eV)与电子透射光谱法指定值(1.93 0.05 eV)和可用的计算结果完全吻合。我们的结果还指出,在A'对称性附近,形状共振约为9.5 eV,该共振与羟基的振动弱耦合。由于已经提出了将电子附着到位于OH键上的宽而低的轨道上的潜在机理,从而导致了低能量下的离解性电子附着,我们寻求在〜4 eV附近的形状共振。尽管我们获得了目标分子处于平衡几何构型且具有扩展的OH键长度的横截面,但与计算出的本征相和的最小二乘拟合并未指出该阴离子状态的特征(尽管从原理上讲,它可以隐藏在阴离子中)大背景)。随着键合长度的延长,低能(〜1 eV)积分截面会显着缩放,这可能表明存在一个虚拟状态极,因为在这里讨论的几何形状中,偶极支撑的束缚态是不期望的。

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