Premium
QR‐SCMEH‐MO calculations on inner‐transition metal diatomic molecules having 12 valence electrons‐Nd 2 and U 2
Author(s) -
Boudreaux Edward A.,
Baxter Eric C.
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22839
Subject(s) - diatomic molecule , valence electron , valence (chemistry) , transition metal , electron , ab initio , chemistry , atomic physics , molecule , computational chemistry , physics , quantum mechanics , catalysis , biochemistry , organic chemistry
Abstract 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, Cr 2, Mo 2 , W 2 , and Sg 2 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, Nd 2 and U 2 , which is the topic of this presentation. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010