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A Density Functional Study of Nickel(II) Diimide Catalyzed Polymerization of Ethylene

✍ Scribed by Deng, Liqun; Margl, Peter; Ziegler, Tom


Book ID
126827284
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
406 KB
Volume
119
Category
Article
ISSN
0002-7863

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A density functional study of small nick
✍ M. C. Michelini; R. Pis Diez; A. H. Jubert πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 304 KB πŸ‘ 2 views

Small nickel clusters up to the tetramer are investigated within the framework of the local spin density functional theory. Several competitive states are studied for the dimer. Both the geometry and the spin state are optimized for several starting symmetries in the case of the trimer and the tetra