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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Low-energy electron scattering by cyanamide: anion spectra and dissociation pathways
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Low-energy electron scattering by cyanamide: anion spectra and dissociation pathways

机译：氰酰胺的低能量电子散射：阴离子光谱和解离途径

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摘要

The low-energy anion spectra of cyanamide and its rare tautomer carbodiimide were surveyed with elastic electron scattering calculations. Our assignments differ qualitatively and quantitatively from a previous theoretical report. We support that both tautomers present two pi* and two shape resonances, while cyanamide should also display a dipole bound state and a shape resonance. Available dissociative electron attachment measurements have shown several structures for dehydrogenation below 4 eV, but no sharp peaks related to vibrational Feshbach resonances. The absence of these resonances is explained by the lack of a potential barrier for tunneling of the hydrogen atom, despite the coupling between dipole bound and states. We found that the pi* resonances initiate the dynamics that lead to hydrogen loss at 1.5, 2.5 and 3 eV. The later two structures arise from the anion states of cyanamide, while carbodiimide should account for the lower-lying one. The rarity of the second tautomer would be offset by its larger dissociative electron attachment cross section, enough to leave a distinct signature in the measured ion yield spectra. Low-energy electrons should thus decompose carbodiimide much more efficiently than cyanamide.
机译：通过弹性电子散射计算调查了氰酰胺的低能量阴离子光谱及其稀有互变异构体碳二亚胺。我们的作业与先前的理论报告有质量性和定量不同。我们支持两个互变异构体存在两个PI *和两个形状共振，而Cyanamide也应该显示偶极界定状态和形状共振。可用的解离电子附着测量测量已经显示出几种用于脱氢的结构，低于4eV，但没有与振动的Feshbach共振相关的尖峰。尽管偶极子界定和状态之间的耦合，但缺乏氢原子的隧道隧道隧道潜在屏障解释了这些共振的缺失。我们发现PI *共振发动了导致1.5,2.5和3eV的氢气损失的动态。后来的两种结构来自氰酰胺的阴离子状态，而碳二亚胺应该考虑下躺的甲酰胺。第二互变异构体的稀有性将由其较大的解离电子附接横截面偏移，足以在测量的离子屈服光谱中留下不同的签名。因此，低能量电子应比氰化物更有效地分解碳二亚胺。

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