Configuration interaction calculations of miscellaneous properties of the C′ 2Δ excited state and related C′ 2Δ–X 2Πr transition bands of phosphorus monoxide Original Research Article

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.