Nanoscopic models for radiobiological damage: metastable precursors of dissociative electron attachment to formic acid
Nanoscopic models for radiobiological damage: metastable precursors of dissociative electron attachment to formic acid
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放射生物学损伤的纳米模型：游离电子附着在甲酸上的亚稳态前体
DOI：
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发表时间：
2004
期刊：
影响因子：
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通讯作者：
R. Lucchese
中科院分区：
文献类型：
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作者：
F. Gianturco;R. Lucchese
HCOOH分子代表了最简单的有机酸，它也被认为在更复杂的生物分子的星际形成中发挥作用。它与慢电子在气相中的相互作用进行了分析，在目前的工作中，提供特定的结构和动力学信息的共振状态，导致不同的瞬态负离子（TNI）的形成。后者的共振态反过来引导分子沿着沿着不同的路径断裂，形成HCOO-、O-和OH-碎片。目前的计算，在平衡分子几何形状进行，确实支持存在两个主要的共振在预期的能量范围内，并进一步表明存在反键节面的过量电子共振波函数功能，可以解释观察到的碎片化产品形成在随后的解离破裂。
The HCOOH molecule represents the simplest organic acid which is also supposed to play a role in the interstellar formation of more complicated biomolecules. Its interaction with slow electrons in the gas phase is analysed in the present work with the view of providing specific structural and dynamical information on those resonant states which lead to different transient negative ions (TNIs) formation. The latter resonant states in turn guide molecular fragmentation along different pathways, forming HCOO−, O− and OH− fragments as experimentally observed. The present calculations, carried out at the equilibrium molecular geometry, indeed support the presence of two main resonances within the expected energy range and further indicate the presence of antibonding nodal planes in the excess electron resonant wave function features which could explain the observed fragmentation products formed during the subsequent dissociative break-up.