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

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 occup...