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Description
Adiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states have been calculated for the KRb molecule. Presented APECs correlate with 11 atomic asymptotes, starting from ground K(4s)+Rb(5s) atomic limit and ending on double-excited K(4p)+Rb(5p) atomic limit. 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 K and Rb 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 KRb system was developed. All computations were performed using 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 five files with 48 APECs of sSigma+, tSigma+, 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 Potassium and Rubidium atoms. The consecutive columns contain potential energies of the interaction between considered atoms calculated for corresponding distances. Energies are shown in the units of inverse centimeters [cm-1]. All curves are tabulated according to the internuclear distance from 2.434 [ang] to 51.859 [ang].
Additionally, all APECs are presented on the five figures given in the EPS format.
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
Details
- Year of publication:
- 2022
- Verification date:
- 2022-11-16
- Dataset language:
- English
- Fields of science:
-
- physical sciences (Natural sciences)
- biomedical engineering (Engineering and Technology)
- DOI:
- DOI ID 10.34808/pjzz-bt80 open in new tab
- Series:
- Verified by:
- Gdańsk University of Technology
Keywords
- KRb molecule
- potential energy curves
- transition dipole moment functions
- permanent dipole moment functions
- ab initio calculations
- basis set optimisation
- diatomic molecules
References
- publication Potential energy curves, transition and permanent dipole moments of KRb
- dataset Transition dipole moment functions of the KRb molecule
- dataset Permanent dipole moment functions of the KRb molecule
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