A theoretical study of the linear OCuO species

Density functional calculations are performed to study the linear OCuO molecule in the neutral, cationic, and anionic charge states. The equilibrium bond lengths, vibrational frequencies, and electronic configurations are obtained. A theoretical assignment for the features in the photoelectronic spectrum is given at the local spin-density approximation level. Our results compare well with the available experimental results and show that the ground state of the OCuO molecule is the doublet ((2)Pi(g)). (C) 1999 American Institute of Physics. [S0021-9606(99)30627-9].