Excited states of polonium(iv): electron correlation and spin–orbit coupling in the Po⁴⁺ free ion and in the bare and solvated [PoCl₅]⁻ and [PoCl₆]²⁻ complexes

Nadiya Zhutova,Florent Réal,Éric Renault,Valérie Vallet,Rémi Maurice

Physical Chemistry Chemical Physics（2023）

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Abstract

We report a study of the electronic absorption properties of chlorinated Po( iv ) complexes by means of multireference quantum mechanical calculations, revealing the potential occurrence of two species for solutions with high HCl concentration.

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Key words

excited states,electron correlation,spin–orbit coupling

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Excited states of polonium(iv): electron correlation and spin–orbit coupling in the Po4+ free ion and in the bare and solvated [PoCl5]− and [PoCl6]2− complexes

Excited states of polonium(iv): electron correlation and spin–orbit coupling in the Po⁴⁺ free ion and in the bare and solvated [PoCl₅]⁻ and [PoCl₆]²⁻ complexes