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

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Дата последнего поиска статьи во внешних источниках: 19 марта 2019 г.

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1. Полный текст BaBaPotentials.pdf 1,1 МБ 16 марта 2019 [kleshchina]

[1] Ab initio interaction potentials of the ba, ba+ complexes with ar, kr, and xe in the lowest excited states / D. S. Bezrukov, N. N. Kleshchina, I. S. Kalinina, A. A. Buchachenko // Journal of Chemical Physics. — 2019. — Vol. 150, no. 6. — P. 064314. 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 S-1 -> P-1(o) and S-2 -> 2P(o) atomic transitions and diffusion cross sections of the Ba(S-1(0), D-3(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. [ DOI ]

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