<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> calculation of the <i>X</i> 2Σ+ and <i>A</i> 2Π states of CF++

Abstract

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