Abstract
The metastability of the low-lying electronic states of CBr2+ correlating with the two lowest dissociation channels was investigated for the first time at a high level theoretical approach, SA-CASSCF/MRCI. Spin-orbit interaction changes substantially the profile of the potential energy curves, specially for the ground (X 2Σ+) and first excited (1 2Π) states. The second adiabatic ionization energies are also determined and show an excelent agreement with the experimental derived values. Tunneling widths computed for the Ω bound states show that the lowest vibrational levels of components 1/2 are stable against tunneling.
Full Text
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call