Abstract :
Extended basis set configuration interaction calculations on the excited state (C′ 2Δ) and several C′ 2Δ–X 2Πr transition bands of phosphorus monoxide have been performed. A variety of molecular properties are reported including: (i) spectroscopic constants; (ii) vibrational energies of the C′ 2Δ-state, transition band energies of several C′ 2Δ–X 2Πr bands and related Franck–Condon parameters; (iii) selected one-electron properties such as the electric multipole moments, 17O nuclear quadrupole coupling, anisotropic hyperfine parameters, etc; (iv) vibrational electric dipole moments; (v) C′ 2Δ vibrational lifetimes through cascade and via electric dipolar decays C′ 2Δ→X 2Πr. Good agreement is obtained with the available limited amount of experimental data. The accuracy of the present results is discussed and compared to that obtained for the X 2Πr-state and for excited states of homologous diatomics.
