QR-SCMEH-MO calculations on inner-transition metal diatomic molecules having 12 valence electrons-Nd2 and U2
✍ Scribed by Edward A. Boudreaux; Eric C. Baxter
- Publisher
- John Wiley and Sons
- Year
- 2010
- Tongue
- English
- Weight
- 85 KB
- Volume
- 110
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
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