Articles you may be interested inStrong electron correlation in UO2 −: A photoelectron spectroscopy and relativistic quantum chemistry study J. Chem. Phys. 140, 094306 (2014); 10.1063/1.4867278 Closed-shell coupled-cluster theory with spin-orbit coupling J. Chem. Phys. 129, 064113 (2008); 10.1063/1.2968136 Spin-orbit configuration interaction study of the electronic structure of the 5 f 2 manifold of U 4 + and the 5 f manifold of U 5 + J. Chem. Phys. 128, 154310 (2008); 10.1063/1.2888560High-order electron-correlation methods with scalar relativistic and spin-orbit corrections Theoretical study of valence photoelectron spectra of Re ( C O ) 5 X ( X = Cl , Br, and I): A spin-orbit DK3 symmetry-adapted cluster/symmetry-adapted cluster-configuration interaction studyThe valence photoelectron spectrum ͑bands from A to E͒ of OsO 4 is studied by second-order complete active space perturbation theory ͑CASPT2͒. The relativistic effects are included by the relativistic elimination of the small components ͑RESC͒ scheme. Spin-orbit coupling is also considered. Both the electron correlation and relativistic effects are significant on the peak position and intensity of valence photoelectron spectrum of OsO 4 . RESC-CASPT2 gives values for the peak position and intensity in reasonable agreement with the resolved photoelectron spectrum data. The state ordering is predicted as 2 T 1 (1t 1 )Ͼ 2 T 2 (3t 2 )Ͼ 2 A 1 (2a 1 )Ͼ 2 T 2 (2t 2 )Ͼ 2 E 2 (1e). Electron correlation shifts all peak positions by 2.5-3.5 eV to the high-energy side. Spin-free relativistic effects shift the band D by 0.8 eV again to the high-energy side due to the stabilization of Os 6s orbital. The present study confirms that the band C arises from the spin-orbit coupling in the ionic 2 T 2 (3t 2 ) state. Under the E band, there are many two-electron shake-up peaks in addition to the two one-electron ionization peaks. The broad feature of the E band is due to the satellite peaks and can be well explained through the introduction of the relativistic effects.
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