Department of Chemistry, University of Rochester, Rochester, New York 14627, USA.
Phys Rev Lett. 2013 Nov 8;111(19):193401. doi: 10.1103/PhysRevLett.111.193401. Epub 2013 Nov 4.
Using a variational method with an explicitly correlated Gaussian basis, we study the e(+)-Li and e(+)-Be complexes in the ground and lowest excited states with higher spin multiplicity. Our calculations provide rigorous theoretical confirmation that a positron can be attached to the excited states: 1s2s2p 4P(o) and 1s²2s2p 3P(o) for e(+)-Li and e(+)-Be, respectively. The result is particularly notable for the e(+)-Be complex, as the excited 3P(o) state lies below the autoionization threshold. We report accurate binding energies, annihilation rates and structural properties of these positron-atom systems. The existence of the ground and metastable excited states with bound positron opens up a new route to the presently lacking experimental verification of stability of a positron binding to any neutral atom.
我们使用变分法和显式相关高斯基,研究了基态和低激发态下自旋多重性较高的 e(+)-Li 和 e(+)-Be 复合物。我们的计算为正电子可以被激发态束缚提供了严格的理论证实:e(+)-Li 为 1s2s2p 4P(o),e(+)-Be 为 1s²2s2p 3P(o)。对于 e(+)-Be 复合物,这一结果尤为显著,因为激发的 3P(o)态位于自电离阈值以下。我们报告了这些正电子-原子体系的精确结合能、湮没率和结构性质。这些具有束缚正电子的基态和亚稳态激发态的存在,为目前缺乏对正电子与任何中性原子结合稳定性的实验验证开辟了新的途径。