Density-functional calculation for the tunnel ionization rate of hydrocarbon molecules
Density-functional calculation for the tunnel ionization rate of hydrocarbon molecules
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DOI：
10.1103/physreva.75.062507
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发表时间：
2007-06
影响因子：
2.9
通讯作者：
T. Otobe;K. Yabana
中科院分区：
文献类型：
--
作者：
T. Otobe;K. Yabana
利用从头算密度泛函理论，计算了某些碳氢分子乙炔、乙烯和苯在静电场作用下的隧道电离率。电离率反映了分子最高占据轨道的性质，符合Ammosov-Delone-Krainov分子理论的描述。讨论了超出单电子近似的多电子效应。定量评价了屏蔽对电离率的影响。
The tunnel ionization rate under a static intense electric field is calculated for some hydrocarbon molecules, acetylene, ethylene, and benzene, employing the ab initio density-functional theory. The ionization rate is found to reflect the properties of the highest occupied molecular orbital, in agreement with the description of the molecular Ammosov-Delone-Krainov theory. Many-electron effects beyond a single-electron approximation are discussed. The screening effect on the ionization rate is quantitatively evaluated.