Quasirelativistic potential energy curves of NaRb dimer - Open Research Data - MOST Wiedzy

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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.

Dataset file

narb_qrel_pecs.zip
30.4kB, MD5 eda848ab1ff4e109c68aa54d86516fa4-1, downloads: 0

Details

Year of publication:
2020
Dataset language:
English
Fields of science:
  • Physical sciences (Natural sciences)
License:
CC BY-SA
Share-alike
DOI:
10.34808/cbt1-tn13 open in new tab
Verified by:
Gdańsk University of Technology

Keywords

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