Calculation of resonant interatomic Coulombic decay widths of inner-valence-excited states delocalized due to inversion symmetry.
Calculation of resonant interatomic Coulombic decay widths of inner-valence-excited states delocalized due to inversion symmetry.
复制标题
计算由于反演对称性而离域的内价激发态的共振原子间库仑衰变宽度。
DOI：
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发表时间：
2009
影响因子：
4.4
通讯作者：
V. Averbukh
中科院分区：
文献类型：
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作者：
S. Kopelke;K. Gokhberg;L. Cederbaum;V. Averbukh
团簇的内价激发态可以通过电子发射衰变，主要是原子内自电离和原子间共振库仑衰变。最近，我们导出了计算内价激发衰变宽度的Wigner-Weisskopf理论[J]。化学。[j].物理学报，2003,14(4):555 - 557。虽然新方法已经成功地产生了异核双原子团簇的衰变率，但由于衰变过程中涉及的分子轨道的离域，它不能应用于具有反转对称性的系统，例如同核硅藻。在本工作中，我们证明了Wigner-Weisskopf内价激发态衰变理论可以利用自适应终态技术推广到具有反转对称性的系统[J]。化学。物理学报，12(5):555 - 557。当超越Wigner-Weisskopf理论时，可以使用相同的技术。我们考虑了氖二聚体中竞争共振原子间库仑衰变和自电离的实验相关情况，并计算了Aoto等人测量的一系列内价激发态的这些过程的速率。[j].科学通报，2006(5)。
Inner-valence-excited states of clusters can decay by electron emission via several of mechanisms, the leading ones being intra-atomic autoionization and resonant interatomic Coulombic decay. Recently, we have derived the Wigner-Weisskopf theory for the calculation of the decay widths of the inner-valence excitations [J. Chem. Phys. 124, 144315 (2006)]. While the new method has been successful in producing the decay rates of heteronuclear diatomic clusters, it cannot be applied to systems possessing inversion symmetry, e.g., to homonuclear diatoms, due to delocalization of the molecular orbitals involved in the decay processes. In the present work, we show that the Wigner-Weisskopf theory of the decay of inner-valence-excited states can be generalized to systems with inversion symmetry using a technique of adapted final states [J. Chem. Phys. 125, 094107 (2006)]. The same technique can be employed when going beyond the Wigner-Weisskopf theory. We consider the experimentally relevant case of competing resonant interatomic Coulombic decay and autoionization in neon dimer and calculate the rates of these processes for a series of inner-valence-excited states which has been measured by Aoto et al. [Phys. Rev. Lett. 97, 243401 (2006)].
影响因子：
8.6
作者：
Marburger, S;Kugeler, O;Möller, T
通讯作者：
Möller, T