The electronic valence states of CuO: An energy level diagram

• Published in: Journal of molecular spectroscopy Vol. 101; no. 2; pp. 344 - 357
• Main Authors: Schamps, J., Pinchemel, B., Lefebvre, Y., Raseev, G.
• Format: Journal Article
• Language: English
• Published: San Diego, CA Elsevier Inc 01.01.1983; Elsevier
• Subjects: Atomic and molecular physics; Electron correlation calculations for atoms and molecules; Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; Physics; Diatomic molecule; Ab initio method; Electronically excited state; CI method; Copper II Oxides; Theoretical study; SCF MO method; Configuration interaction; Electron energy level; Inorganic compound
• ISSN: 0022-2852; 1096-083X
• DOI: 10.1016/0022-2852(83)90140-6

Self-consistent-field calculations followed by configuration interaction have been performed for several low-lying bound states of CuO belonging to the Cu + (3 d 10) O − (2 p 5) and Cu + (3 d 9 4 s) O − (2 p 5) ionic structures. Another ionic structure, 3d Cu + 9 σ ∗2 2pπ O − 4 , with a doubly occupied σ ∗ orbital forming a bond between 4 s Cu + and 2 pσ O − , was also found to lie in the low-energy region. States belonging to neutral structures could provide predissociative channels for Cu + (3 d 9) states in a diabatic picture. These ab initio results form the basis for the building up of an energy level diagram of the low-lying valence states of CuO. It is thought that all the states observed up to now are included in this diagram through their individual identifications cannot be ascertained without the help of new information of experimental nature.