Oscillator strengths and radiative lifetimes for C2: Swan, Ballik-Ramsay, Phillips, and d 3Πg←c 3Σu+ systems.

High level ab initio calculations, using multireference configuration interaction (MRCI) techniques, have been carried out to investigate the spectroscopic properties of the singlet A 1Πu←X 1Σg+ Phillips, the triplet d 3Πg←a 3Σu Swan, the b 3Σg-←a 3Πu Ballik-Ramsay, and the d 3Πg←c 3Σu+ transitions of C2. The MRCI expansions are based on full-valence complete active space self-consistent-field reference states and utilize the aug-cc-pV6Z basis set to resolve valence electron correlation. Core and core-valence correlations and scalar relativistic energy corrections were also incorporated in the computed potential energy surfaces. Nonadiabatic and spin-orbit effects were explored and found to be of negligible importance in the calculations. Harmonic frequencies and rotational constants are typically within 0.1% of experiment. The calculated radiative lifetimes compare very well with the available experimental data. Oscillator strengths are reported for all systems: fv′v″, where 0≤=v≤=5. [ABSTRACT FROM AUTHOR]