Adiabatic potential energy curves of the singlet Pi and Delta gerade states of the Lithium dimer - Open Research Data - Bridge of Knowledge

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Adiabatic potential energy curves of the singlet Pi and Delta gerade states of the Lithium dimer

Description

Adiabatic potential energy curves of the singlet Pi and Delta gerade states have been calculated for the Lithium dimer. The results of the three excited states of the symmetries singlet Pi and Delta gerade 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 four columns. The first column contains distances in Bohr radius units [a0] between Lithium atoms. The consecutive three 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

singlet_Pi_g_Delta_g.csv
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File details

License:
Creative Commons: by-nc-sa 4.0 open in new tab
CC BY-NC-SA
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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/vpkc-xp73 open in new tab
Series:
Verified by:
Gdańsk University of Technology

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