Abstract
Potential energy curves (PECs) for the first three dissociation channels of [Be–Xe]+ have been calculated at the MRCI level of theory with Davidson and relativistic correction. Spin–orbit coupling is considered by the state interaction approach using the full Breit-Pauli Hamiltonian to analyze the interactions between Σ and Π electronic states in PECs crossing regions. Curves avoided crossings must be considered for A2Π and 22Π, 22Σ+ and 32Σ+ states to accurately estimate of spectroscopic parameters. Based on the PECs, spectroscopic parameters are determined. Finally, the transition dipole moments and radiative lifetimes of all possible transitions are predicted for future laboratory researches.
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