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• W2912014031 abstract "The complexes of the Ba atom and Ba+ cation with the rare gas atoms Ar, Kr, and Xe in the states associated with the 6s → 5d, 6p excitations are investigated by means of the multireference configuration interaction techniques. Scalar relativistic potentials are obtained by the complete basis limit extrapolation through the sequence of aug-cc-pwCVnZ basis sets with the cardinal numbers n = Q, T, 5, combined with the suitable effective core potentials and benchmarked against the coupled cluster with singles, doubles, and non-iterative triples calculations and the literature data available for selected electronic states. Spin-orbit coupling is taken into account by means of the state-interacting multireference configuration interaction calculations performed for the Breit-Pauli spin-orbit Hamiltonian. The results show weak spin-orbit coupling between the states belonging to distinct atomic multiplets. General trends in the interaction strength and long-range anisotropy along the rare gas series are discussed. Vibronic spectra of the Ba and Ba+ complexes in the vicinity of the 1S → 1P° and 2S → 2P° atomic transitions and diffusion cross sections of the Ba(1S0, 3DJ) atom in high-temperature rare gases are calculated. Comparison with available experimental data shows that multireference calculations tend to underestimate the interaction strength for excited complexes." @default.
• W2912014031 created "2019-02-21" @default.
• W2912014031 creator A5006028085 @default.
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• W2912014031 date "2019-02-13" @default.
• W2912014031 modified "2023-09-26" @default.
• W2912014031 title "<i> <b>Ab initio</b> </i> interaction potentials of the Ba, Ba+ complexes with Ar, Kr, and Xe in the lowest excited states" @default.
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• W2912014031 doi "https://doi.org/10.1063/1.5071457" @default.
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• W2912014031 hasPublicationYear "2019" @default.
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