Description
Adiabatic potential energy curves of the doublet Sigma ungerade plus (dSu+) states have been calculated for the Lithium dimer cation (Li2+). The results of the five excited states of the symmetry doublet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons with atomic cores. In this approach, only the valence electron of the one Li atom was treated explicitly. The core polarization potential has been also applied in calculations. All computations were performed by means of the MOLPRO program package. Presented potentials are ready to compare with the results of other theoretical results and potential energy curves derived from experiments.
The dataset is arranged in six columns. The first column contains distances in Bohr radius units [a0] between Lithium atom and Lithium ion. The consecutive five columns contain potential energies of interaction between Li and Li+ calculated for corresponding distances. Energies are shown in inverse centimeters units [cm-1]. All curves are tabulated according to internuclear distance from 2 [a0] to 100 [a0].
Dataset file
hexmd5(md5(part1)+md5(part2)+...)-{parts_count}
where a single part of the file is 512 MB in size.Example script for calculation:
https://github.com/antespi/s3md5
File details
- License:
-
open in new tabCC BY-NC-SANon-commercial - Share-alike
Details
- Year of publication:
- 2007
- Verification date:
- 2021-01-03
- Dataset language:
- English
- Fields of science:
-
- physical sciences (Natural sciences)
- DOI:
- DOI ID 10.34808/hv4h-k590 open in new tab
- Series:
- Verified by:
- Gdańsk University of Technology
Keywords
- adiabatic potential energy curves
- Li2+ molecule
- cold molecules
- MRCI method
- effective core potential
- core polarization potential
- photodissociation
- photoassociation
- spectroscopic parameters
References
- publication Calculation of adiabatic potentials of Li2
- publication Calculation of adiabatic potentials of Li2
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