Potential energy curves of NaRb dimer
收藏Most Wiedzy Open Research Data Catalog2026-04-17 收录
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资源简介：
This data presents potential energy curves of NaRb dimer in Hund's case (a). Calculated using Born-Oppenheimer approximation with scalar relativistic effects are included via large effective core potentials. Core polarization potentials and MRCI method is used to describe electron correlation. Dataset consists of 18 potential energy curves of ground and excited states of Sigma (5 triplet and 5 singlet states), Pi (3 triplet and 3 singlet states) and Delta (one triplet and one singlet state) symmetries.
提供机构：
Hermann Stoll; Patryk Jasik; Józef Eugeniusz Sienkiewicz; Marcin Wiatr
