QR-SCMEH-MO calculations on inner-transition metal diatomic molecules having 12 valence electrons-Nd2 and U2

Autor:	Edward A. Boudreaux, Eric Baxter
Rok vydání:	2010
Předmět:	Valence (chemistry) Atomic orbital Transition metal Chemistry Ab initio Molecule Electron Physical and Theoretical Chemistry Atomic physics Condensed Matter Physics Valence electron Diatomic molecule Atomic and Molecular Physics and Optics
Zdroj:	International Journal of Quantum Chemistry. 110:2860-2864
ISSN:	0020-7608
DOI:	10.1002/qua.22839
Popis:	The QR-SCMEH-MO computational method has been developed and tested on a numerous variety of inorganic systems over some 45-plus years, with surprisingly good success. More recently this method has been applied to the transition metal molecules, Cr2, Mo2, W2, and Sg2 with 12 valence d/s electrons. The results were at least as good as those obtained from the most accurate ab initio and DFT methods currently available. An extension of the method has been made to the diatomic 12 valence electrons, f/s orbital systems, Nd2 and U2, which is the topic of this presentation. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Databáze:	OpenAIRE
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