Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 129, Issue 17, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3005651
Keywords
ab initio calculations; copper compounds; electron correlations; ground states; valence bands
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State-of-the-art ab initio quantum mechanical methods and large basis sets are employed for the study of the electronic structure of the first two states of CuC, (4)Sigma(-) and (2)Pi. A one-electron sigma bond state ((4)Sigma(-)) competes with a two-electron sigma-bond state ((2)Pi) for the ground state of the CuC system. The combined effects of core-valence correlation and relativity point to an X-state of (2)Pi symmetry with D(e)=51.9 kcal/mol and r(e)=1.772 A. The (4)Sigma(-) state is predicted to lie 2.1 kcal/mol higher at r(e)=1.787 A.
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