Theory of dissociative electron attachment: Biomolecules and clusters
Theory of dissociative electron attachment: Biomolecules and clusters
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离解电子附着理论：生物分子和簇
DOI：
10.1051/epjconf/20158407001
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
I. Fabrikant
中科院分区：
文献类型：
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作者：
I. Fabrikant
非常广泛的σ∗共振是导致电子与卤化氢碰撞中的阈值结构和解离附着的原因，也是碱基和氨基酸中电子碰撞键断裂的重要原因。我们通过对尿嘧啶分子中N-H键断裂的模型计算，更详细地研究了这一机制。虽然σ∗共振在平衡核几何构型下是非常宽的，但当N-H键被拉伸时，它很快就稳定下来，这就产生了相当大的解离附着截面。此外，在振动激发阈值以下可以看到非常明显的振动Feshbach共振。为了在离解电子附着过程中考虑团簇环境的影响，我们进一步发展了该过程的多重散射理论，并计算了嵌入在(H2O)6团簇中的CF3Cl分子的离解附着截面。
Very broad σ∗ resonances, which are responsible for threshold structures and dissociative attachment in electron collisions with hydrogen halides, are also important in electron-impact bond-breaking in nucleobases and amino acids. We investigate this mechanism in more detail by carrying out model calculations of the N-H bond breaking in the uracil molecule. Although the σ∗ resonance is extremely broad at the equilibrium nuclear geometry, it is stabilized fast when the N-H bond is stretched, and this produces a substantial dissociative attachment cross section. In addition, very pronounced vibrational Feshbach resonances are seen below vibrational excitation thresholds. To incorporate the effect of a cluster environment in the dissociative electron attachment process, we develop further the multiple scattering theory for this process and calculate the dissociative attachment cross section for the CF3 Cl molecule embedded in the (H2 O)6 cluster.
弹性低能电子与水二聚体碰撞的多重散射方法
DOI：
10.1088/0953-4075/41/4/045204
发表时间：
2008
期刊：
Atomic, Molecular and Optical Physics
影响因子：
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作者：
Bouchiha D
通讯作者：
Bouchiha D