Abstract
Highly correlated MRCI electronic wavefunctions are used to calculate the potential energy functions, the non-adiabatic and the spin–orbit coupling elements for the B 2Σ g − and neighboring states of the O 2 + ion. The results are employed in calculations of the spectroscopic constants and the spin–orbit induced predissociation lifetimes using the complex scaling method. The dominant predissociation path correlating with the O + O + atoms in their ground states is found to proceed via the f 4Π g state. The path leading to the O( 1D) + O +( 4S) asymptote involves couplings with the 2 2Π g and 2 4Π g states. The weak vibrational progression embedded in the progression of the B-state is assigned to the 2 2Σ g + state. The predissociative lifetimes are calculated to be distinctly longer than the apparent experimental lifetimes reported previously.
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