Ab initio interaction potentials of the Ba, Ba + complexes with Ar, Kr, and Xe in the lowest excited states

Dmitry S. Bezrukov, Nadezhda N. Kleshchina, Inna S. Kalinina, Alexei A. Buchachenko

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3 Citations (Scopus)

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 1 S → 1 P° and 2 S → 2 P° atomic transitions and diffusion cross sections of the Ba( 1 S 0 , 3 D J ) 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.

Original languageEnglish
Article number064314
JournalJournal of Chemical Physics
Volume150
Issue number6
DOIs
Publication statusPublished - 14 Feb 2019

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