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First-principles study of ground state properties of ZrH2

✍ Scribed by Peng Zhang; Bao-Tian Wang; Chao-Hui He; Ping Zhang

Book ID
116376036
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
658 KB
Volume
50
Category
Article
ISSN
0927-0256

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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