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Description
Adiabatic potential energy curves of the singlet Pi ungerade states have been calculated for the Lithium dimer. The results of the two excited states of the symmetry singlet Pi ungerade 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 electrons of the Li atom were 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 three columns. The first column contains distances in Bohr radius units [a0] between Lithium atoms. The consecutive two columns contain potential energies of interaction between Li atoms calculated for corresponding distances. Energies are shown in inverse centimeters units [cm-1]. All curves are tabulated according to internuclear distance from 3.2 [a0] to 88 [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:
-
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CC BY-NC-SANon-commercial - Share-alike
Details
- Year of publication:
- 2006
- Verification date:
- 2020-12-17
- Dataset language:
- English
- Fields of science:
-
- physical sciences (Natural sciences)
- DOI:
- DOI ID 10.34808/fj1r-d796 open in new tab
- Series:
- Verified by:
- Gdańsk University of Technology
Keywords
- Adiabatic potential energy curves
- Li2 dimer
- Cold molecules
- MRCI method
- effective core potential
- core polarization potential
References
- publication Calculation of adiabatic potentials of Li2
- dataset Electronic transition dipole moment functions of the first singlet Delta gerade and first triplet Delta ungerade states of the Lithium dimer
- dataset Electronic transition dipole moment functions of the third singlet Sigma gerade plus state of the Lithium dimer
- dataset Electronic transition dipole moment functions of the fourth singlet Sigma gerade plus state of the Lithium dimer
- dataset Electronic transition dipole moment functions of the first singlet Pi gerade and first triplet Pi gerade states of the Lithium dimer
- dataset Electronic transition dipole moment functions of the second singlet Sigma gerade plus state of the Lithium dimer
- dataset Electronic transition dipole moment functions of the fifth singlet Sigma gerade plus state of the Lithium dimer
- dataset Electronic transition dipole moment functions of the second singlet Pi gerade and second triplet Pi gerade states of the Lithium dimer
- dataset Electronic transition dipole moment functions of the first singlet Sigma gerade plus state of the Lithium dimer
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