The electronic structure of the two lowest states of CuC.

Abstract

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… (More)
DOI: 10.1063/1.3005651

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