Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case

In this work we explore the use of frozen density embedding [Gomes et al., Phys. Chem. Chem. Phys., 2008, 10, 5353] as a way to construct models of increasing sophistication for describing the low-lying electronic absorption spectra of UO2(2+) in the Cs2UO2Cl4 crystal. We find that a relatively simp...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2013-09, Vol.15 (36), p.15153-15162
Hauptverfasser:	SEVERO PEREIRA GOMES, André, JACOB, Christoph R, REAL, Florent, VISSCHER, Lucas, VALLET, Valérie
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Sciences Chemistry Exact sciences and technology General and physical chemistry or physical chemistry Theoretical and
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