Ab initio diabatic and adiabatic calculations for francium hydride FrH

Autor: Brahim Oujia, Héla Habli, et Florent Xavier Gadéa, Hanen Souissi, Leila Mejrissi, Maarib A. Alsahhaf

Publikováno v: New Journal of Chemistry
New Journal of Chemistry, Royal Society of Chemistry, 2020, 44 (14), pp.5572-5587. ⟨10.1039/C9NJ06391A⟩

Explicit ab initio diabatic and adiabatic calculations of potential energy curves (PECs) of the states 1,3Σ+, 1,3Π, and 1,3Δ of francium hydride FrH have been carried out with several approaches. We determined for both representations the permanen

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https://doi.org/10.1039/c9nj06391a