Abinitiocalculation of theXthinsp;2Sgr;+andAthinsp;2Pgr; states of CF++

摘要

The potential energy, dipole moment, and electronic transition moment curves of theXthinsp;2Sgr;+andAthinsp;2Pgr; states of the doubly charged CF++ion have been calculated from internally contracted multireference CI wave functions with full valence complete active space selfhyphen;consistent field reference wave functions and large Gaussian basis sets. Both states are predicted to be metastable with equilibrium geometriesRe(Xthinsp;2Sgr;+)=2.139 Bohr andRe(Athinsp;2Pgr;)=3.073 Bohr. These minima lie above and are separated from their asymptotes by broad barriers with a height of 4.99 eV (Xthinsp;2Sgr;+) and 1.04 eV (Athinsp;2Pgr;), respectively. Similar to the isoelectronic NO++, the Pgr; state intersects the barrier of theXthinsp;2Sgr;+state. Radiative and nonradiative (tunneling) lifetimes of all vibrational levels have been calculated by standard quantum mechanical scattering techniques.