Quasirelativistic potential energy curves of NaRb dimer

Description

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.

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narb_qrel_pecs.zip

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Details

Year of publication:

2020

Verification date:

2021-01-04

Dataset language:

English

Fields of science:

physical sciences (Natural sciences)

DOI:

10.34808/cbt1-tn13

Verified by:

Gdańsk University of Technology

Keywords

References

publication Quasirelativistic potential energy curves and transition dipole moments of NaRb

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