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Description
Adiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Pi, and Delta electronic states have been calculated for the NaK molecule. All results of the presented molecular states 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 Na and K atoms were treated explicitly. The core polarization potential has been also applied in calculations. Additionally, a bespoke basis set, generated and optimized for both ground and excited electronic states of the NaK system was developed. All computations were performed by means of the MOLPRO program package. Reported potentials are ready to compare with the results of other theoretical results and potential energy curves derived from experiments.
The dataset contains four files with APECs of sSigma+, tSigma+, sPi and tPi as well as sDelta and tDelta electronic states. The first column of each file contains distances in Angstrom units [ang] between Sodium and Potassium atoms. The consecutive columns contain potential energies of the interaction between considered atoms calculated for corresponding distances. Energies are shown in inverse centimeters units [cm-1]. All curves are tabulated according to internuclear distance from 1.588 [ang] to 34.926 [ang].
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 - Raw data:
- Data contained in dataset was not processed.
Details
- Year of publication:
- 2022
- Verification date:
- 2022-02-08
- Dataset language:
- English
- Fields of science:
-
- physical sciences (Natural sciences)
- biomedical engineering (Engineering and Technology)
- DOI:
- DOI ID 10.34808/kbwz-2f50 open in new tab
- Verified by:
- Gdańsk University of Technology
Keywords
- NaK
- potential energy curves
- Born-Oppenheimer approximation
- basis set optimisation
- diatomic molecules
- effective core potential
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