Spectroscopic constants (Te, re, B0, ωe, and ωexe) have been calculated for the low-lying electronic states of ThBr, ThBr+, UBr, and UBr+ using complete active space 2nd-order perturbation theory (CASPT2) with a series of correlation consistent basis sets. The latter included those based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess Hamiltonians. Spin orbit (SO) effects were included a posteriori using the state interacting method using both PP and Breit Pauli (BP) operators. Complete basis set (CBS) limits were obtained by extrapolation where possible and the PP and BP calculations were compared at their respective CBS limits. The present results will be compared to previous results in the literature for the analogous F and Cl molecules.

Ab initio spectroscopy study of the low-lying electronic states of ThBr, UBr, and their cations

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