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First Principles Study of U-Al System Ground State

✍ Scribed by Kniznik, L.; Alonso, P.R.; Gargano, P.H.; Forti, M.D.; Rubiolo, G.H.

Book ID
122609021
Publisher
Elsevier
Year
2012
Weight
285 KB
Volume
1
Category
Article
ISSN
2211-8128

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A first-principles study of diatomic NiA
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✍ Thomas R. Cundari; Smitha S. Janardan; Olayinka Olatunji-Ojo; Brent R. Wilson πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 95 KB

## Abstract A computational study of diatomic NiAl is reported. Molecular properties evaluated include the equilibrium bond length (__r__~e~), equilibrium stretching frequency (Ο‰~e~), doublet‐quartet energy splitting, and nickel‐aluminum bond strength. Several interesting conclusions have resulted