Chemical Physics Letters, Vol.682, 108-114, 2017
Metastability of the low-lying electronic states of CBr2+: A CASSCF/MRCI study
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. Spinorbit interaction changes substantially the profile of the potential energy curves specially for the ground (X-2 Sigma(+)) and first excited (1 (2)Pi) states. The second adiabatic ionization energies are also determined and show an excelent agreement with the experimental derived values. Tunneling widths computed for the Omega bound states show that the lowest vibrational levels of components 1/2 are stable against tunneling. (C) 2017 Elsevier B.V. All rights reserved.