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Description
The allowed 190 spin-orbit coupling (SOC) matrix elements have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. These SOCs are needed for investigations of areas connected with classical spectroscopy, deperturbation analysis of the observed spectra, atom-molecule and molecule-molecule interactions, quantum dynamics of the chemical reactions, cold physics and chemistry, as well as quantum computing. All results of the SOC matrix elements have been obtained by the multireference configuration interaction (MRCI) method used with pseudopotentials (PP) 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 potentials (CPP) have also been applied in calculations. The spin-orbit parameters of the PPs, parameters of CPPs, and Gaussian atomic basis sets were carefully selected, extended, and optimized to ensure the high quality of the calculated SOCs. All computations were performed using the MOLPRO program package. Reported SOC matrix elements are ready to compare with the other theoretical and experimental data.
The dataset contains 23 files with SOCs calculated between appropriate sS+, tS+, sP, tP, sD, and tD electronic states. The first column of each file includes distances in Angstrom units [ang] between potassium and rubidium atoms. The consecutive columns contain values of SOC matrix elements calculated for corresponding distances. SOCs are shown in the wavenumber units. All SOCs are tabulated according to the internuclear distance from 2.540 [ang] to 51.859 [ang].
Additionally, all SOCs are presented in the 21 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 - Raw data:
- Data contained in dataset was not processed.
Details
- Year of publication:
- 2024
- Verification date:
- 2024-10-04
- Dataset language:
- English
- Fields of science:
-
- physical sciences (Natural sciences)
- chemical sciences (Natural sciences)
- biomedical engineering (Engineering and Technology)
- DOI:
- DOI ID 10.34808/5jex-kn86 open in new tab
- Verified by:
- Gdańsk University of Technology
Keywords
- krb molecule
- spin-orbit coupling
- ab initio calculations
- spectroscopy
- deperturbation analysis
- quantum dynamics
- atom-molecule interaction
- molecule-molecule interaction
- cold physics
- cold chemistry
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