Potential energy surfaces of the low-lying electronic states of the Li+LiCs system - Open Research Data - Bridge of Knowledge

Your account

login

Search

Potential energy surfaces of the low-lying electronic states of the Li+LiCs system

Description

This data presents potential energy surfaces of Li atom interacting with LiCs dimer for the ground and first excited state. They were calculated using effective core potentials and MRCI method and include relativistic effects. The interatomic distance in the dimer is kept constant and equal to experimental value of 6.931704423 bohrs (3.6681 A). Energy of the Li2Cs alkali trimer is presented for various angles and distances between free atom and dimer.

Dataset file

lilics_data.zip
22.8 kB, S3 ETag 2deb3743419c44a6acc7a59009c3cbab, downloads: 24
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-sa 4.0 open in new tab
CC BY-SA
Share-alike

Details

Year of publication:
2019
Verification date:
2020-12-17
Creation date:
2016
Dataset language:
English
Fields of science:
  • physical sciences (Natural sciences)
DOI:
DOI ID 10.34808/v1nz-vj13 open in new tab
Verified by:
Gdańsk University of Technology

Keywords

References

Cite as

Authors

seen 180 times