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Description
Electronic transition dipole moment functions (TDMF) have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. TDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the transition 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 TDMFs. All computations were performed using the MOLPRO program package. Reported TDMFs are ready to compare with the other theoretical and experimental data.
The dataset contains 39 files with TDMFs calculated between appropriate sS+, tS+, sP, tP, sD, and tD 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 transition dipole moments calculated for corresponding distances. TDMFs are shown in the atomic units. All TDMFs are tabulated according to the internuclear distance from 2.434 [ang] to 51.859 [ang].
Additionally, exemplary TDMFs are presented on the nine 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:
- 2022-11-20
- Dataset language:
- English
- Fields of science:
-
- physical sciences (Natural sciences)
- biomedical engineering (Engineering and Technology)
- DOI:
- DOI ID 10.34808/zct0-rn75 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
- dataset Permanent dipole moment functions of the KRb molecule
- publication Potential energy curves, transition and permanent dipole moments of KRb
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