Potential Energy Curves and Electronic Structure of Copper Nitrides CuN and CuN+ Versus CuO and CuO+
Ab initio configuration interaction calculations for the diatomic CuO, CuN, CuO+, and CuN+ have been carried out, and potential energy curves are reported for several low-lying states of these systems. The electronic structure and bonding, not yet known for the neutral copper nitride and its cation, are examined and compared to those of the copper oxide systems. We find that the ground states of these systems are X2Pi (CuO), X3Sigma- (CuN), X3Sigma- (CuO+), and X4Sigma- (CuN+); their first low-lying excited states Y2Sigma+, 1Delta, 1Delta, and 2Pi are located at 0.69, 1.45, 2.32, and 2.09 eV, respectively. For CuO we found two unobserved quartet states, namely 4Sigma- (Te = 1.09 eV) and 4Pi (Te = 1.86 eV). We report equilibrium structural parameters for various electronic states of the studied systems and compare them with experimental values, where it is possible. Copyright 1999 Academic Press.
Daoudi
A
Faculté des Sciences Dhar Mehraz, Laboratoire de Chimie Théorique, Fès, Morocco
Touimi Benjelloun A
Flament
JP
Berthier
G