The role of initial-state electron correlation in one-photon double ionization of atoms and molecules
The role of initial-state electron correlation in one-photon double ionization of atoms and molecules
复制标题
初始态电子关联在原子和分子的单光子双电离中的作用
DOI：
10.1088/1742-6596/1412/1/011001
复制
发表时间：
2020
期刊：
影响因子：
--
通讯作者：
R. Y. Bello, F L.
中科院分区：
文献类型：
--
作者：
R. Y. Bello, F L.
By decomposing the initial-state wave function into its unique natural orbital expansion, as defined in the 1950s by Löwdin and used in modern studies of entanglement, we analyze the role of electron correlation in the initial state of an atom or molecule in determining the angular distribution of one-photon double ionization. Final-state correlation of the two ejected electrons is treated completely in numerically accurate calculations as the initial states of He,, andare built up from correlating configurations in strict order of decreasing natural orbital occupations. In the two-electron atoms it is found that the initial-state correlation plays a sometimes modest but generally measurable role. In striking contrast, fora large number of correlating configurations in the ground state is often necessary to produce angular distributions even approximately resembling the correct ones. One-photon double photoionization of orientedis found to be particularly sensitive to left-right correlation along the bond.
