Configuration interaction calculations on the state of CP and the - transition bands. Miscellaneous properties

Abstract

The first extended basis set configuration interaction and coupled cluster calculations have been performed on the lowest excited state of CP. A wide variety of molecular properties are reported, including: (i) spectroscopic constants; (ii) vibrational energies and vibrational excitation energies; (iii) - vibrational transition energies corresponding to several vibrational bands and related Franck-Condon factors; (iv) pure rotational transitions for several values; (v) one-electron properties; (vi) vibrational electric dipole moments and (vii) vibrational and rovibrational lifetimes. For several of the spectroscopic properties it was possible to estimate the complete basis set limit and to include limited core/valence correlation recovery. In general, good agreement was obtained with the limited amount of experimental data that was available. Whenever possible, comparison is made to the corresponding ground state properties and to ground and excited states of closely related diatomics. Finally, the accuracy of the present results are discussed.