Assessing Covalency in Cerium and Uranium Hexachlorides: A Correlated Wavefunction and Density Functional Theory Study

The electronic structure of a series of uranium and cerium hexachlorides in a variety of oxidation states was evaluated at both the correlated wavefunction and density functional (DFT) levels of theory. Following recent experimental observations of covalency in tetravalent cerium hexachlorides, bond...

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Hlavní autoři:	Reece Beekmeyer, Andrew Kerridge
Médium:	Artigo
Jazyk:	Inglês
Vydáno:	MDPI AG 2015-11-01
Edice:	Inorganics
Témata:	covalency cerium uranium CASSCF electron density QTAIM DFT
On-line přístup:	http://www.mdpi.com/2304-6740/3/4/482
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