Potential energy curves of LiCs dimer - Open Research Data - Bridge of Knowledge

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Potential energy curves of LiCs dimer

Description

This data presents potential energy curves of LiCs dimer in Hund's case (a). Calculated using Born-Oppenheimer approximation with scalar relativistic effects are included via large effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron correlation. Dataset consists of 22 potential energy curves of ground and excited states of Sigma (6 triplet and 6 singlet states), Pi (4 triplet and 4 singlet states) and Delta (one triplet and singlet states) symmetries.

Dataset file

lics_pecs.zip
9.0 kB, S3 ETag e132342e468176835c1f69610864f012-1, downloads: 20
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download file lics_pecs.zip

File details

License:
Creative Commons: by-nc-sa 4.0 open in new tab
CC BY-NC-SA
Non-commercial - Share-alike

Details

Year of publication:
2020
Verification date:
2020-12-28
Dataset language:
English
Fields of science:
  • Physical sciences (Natural sciences)
DOI:
DOI ID 10.34808/3kb8-st86 open in new tab
Verified by:
Gdańsk University of Technology

Keywords

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