Strong electron correlation in Ca 2p, Sr 3d and Ba 4d core hole states investigated by means of photoelectron spectroscopy and MCDF calculations
Strong electron correlation in Ca 2p, Sr 3d and Ba 4d core hole states investigated by means of photoelectron spectroscopy and MCDF calculations
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DOI：
10.1238/physica.topical.115a00119
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发表时间：
2005
期刊：
影响因子：
2.9
通讯作者：
J. Nikkinen;H. Aksela;S. Heinäsmäki;E. Kukk;N. Berrah;S. Aksela
中科院分区：
文献类型：
--
作者：
J. Nikkinen;H. Aksela;S. Heinäsmäki;E. Kukk;N. Berrah;S. Aksela
多电子（相关）效应在游离碱土金属原子的内壳电离过程中起主导作用。本文研究了钙2p、锶3d和钡4d的光离过程，重点研究了相关效应。为了了解光谱的细节，我们进行了一系列基于多组态Dirac-Fock方法的从头计算。将理论预测与高分辨率同步辐射诱导电子能谱进行了比较，并讨论了多组态计算再现实验结果的能力。
Many-electron (correlation) effects play a dominant role in inner-shell ionization processes in free alkaline earth metal atoms. In this work calcium 2p, strontium 3d and barium 4d photoionization processes have been investigated with emphasis on the correlation effects. In order to understand the details of the spectra, a series of ab initio calculations based on multiconfiguration Dirac–Fock method have been performed. Theoretical predictions are compared with high-resolution synchrotron radiation induced electron spectra and the capability of the multiconfigurational computations in reproducing the experiment is discussed.