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Theoretical studies of transition-metal hydrides. 4. Comparison of the transition-metal dihydride ions: chromium dihydride(1+) and molybdenum dihydride(1+)

✍ Scribed by Schilling, J. Bruce.; Goddard, W. A.; Beauchamp, J. L.


Book ID
119997946
Publisher
American Chemical Society
Year
1987
Tongue
English
Weight
850 KB
Volume
91
Category
Article
ISSN
0022-3654

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The ground and low-lying excited electronic states, which are quasi-degenerated, of some dihydrides of the third-row metals, MH 2 (M = Ca, Sc, Ti, V, Cr, Mn), are examined with state averaged CAS SCF calculations for the qualitative discussions of valency of metal-hydrogen bonds. The potential energ