Potential energy curves of the doublet Sigma gerade plus states of the Lithium dimer cation - Open Research Data - Bridge of Knowledge

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Potential energy curves of the doublet Sigma gerade plus states of the Lithium dimer cation

Description

Adiabatic potential energy curves of the doublet Sigma gerade plus (dSg+) states have been calculated for the Lithium dimer cation (Li2+). The results of the ground state and four excited states of the symmetry doublet Sigma gerade 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

Li2+_doublet_Sigma_g+.csv
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License:
Creative Commons: by-nc-sa 4.0 open in new tab
CC BY-NC-SA
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Details

Year of publication:
2007
Verification date:
2021-01-03
Dataset language:
English
Fields of science:
  • physical sciences (Natural sciences)
DOI:
DOI ID 10.34808/320d-0011 open in new tab
Series:
Verified by:
Gdańsk University of Technology

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