Ab initio study of the electronic spectrum of BeO

Abstract

Low-lying singlet and triplet electronic states of the BeO molecule are calculated by means of the quantum chemical ab initio method. It was found that all states in the energy range from 0 to 50000 cm-1 are of valence character. Particular attention was paid to the investigation of the dissociative behavior of the states considered. The vibrational structure of the A 1P ‹ X1S and B 1S+ ‹ X1S+ spectral systems was calculated.

Keywords

• electronic spectrum
• ab initio calculations
• valence - rydberg interaction