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Description
Electronic permanent dipole moment functions (PDMF) have been calculated for the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states of the KRb molecule. PDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the permanent dipole moments 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. The atomic bases were modified, extended, and optimized to ensure the high quality of the calculated PDMFs. All computations were performed using the MOLPRO program package. Reported PDMFs are ready to compare with the other theoretical and experimental data.
The dataset contains five files with 48 PDMFs calculated for sSigma+, tSigma+, sSigma-, tSigma-, sPi, tPi, 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 values of permanent dipole moments calculated for corresponding distances. PDMFs are shown in the atomic units. All PDMFs are tabulated according to the internuclear distance from 2.434 [ang] to 51.859 [ang].
Additionally, all PDMFs 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/f049-bf76 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
- dataset Adiabatic potential energy curves of the KRb molecule
- publication Potential energy curves, transition and permanent dipole moments of KRb
- dataset Transition dipole moment functions of the KRb molecule
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