Quasirelativistic potential energy curves of NaRb dimer
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资源简介：
This data presents potential energy curves of NaRb dimer, that include spin-orbit interaction, in Hund's case (c). Calculated using Born-Oppenheimer approximation with relativistic effects included via large spin-orbit effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron correlation. Data set consists of 28 potential energy curves of ground and excited states of zero plus and zero minus (14 each) symmetry, 21 states of one symmetry, 9 states of two and 2 states of three symmetry.
提供机构：
Patryk Jasik; Józef Eugeniusz Sienkiewicz; Marcin Wiatr; Tymon Kilich; Hermann Stoll
