Potential energy curves of the doublet Pi and Delta ungerade states of the Lithium dimer cation - Open Research Data - Bridge of Knowledge

Your account

login

Search

Potential energy curves of the doublet Pi and Delta ungerade states of the Lithium dimer cation

Description

Adiabatic potential energy curves of the doublet Pi and Delta ungerade (dPu and dDu) states have been calculated for the Lithium dimer cation (Li2+). The results of the four excited states of the symmetries doublet Pi and Delta 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 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 five columns. The first column contains distances in Bohr radius units [a0] between Lithium atom and Lithium ion. The consecutive four 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_Pi_Delta_u.csv
4.7 kB, S3 ETag c14d00740811bda3f910b397dee8b780-1, downloads: 59
The file hash is calculated from the formula
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:
Creative Commons: by-nc-sa 4.0 open in new tab
CC BY-NC-SA
Non-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 10.34808/6cjm-q486 open in new tab
Series:
Verified by:
Gdańsk University of Technology

Keywords

References

Cite as

Authors

seen 126 times