The First Principle Analysis of Spin-Orbit Interaction between Excited Electronic States of the KRb Molecule

S. V. Kozlov; Козлов С. В.; E. A. Pazyuk; Пазюк Е. А.; A. V. Stolyarov; Столяров А. В.

doi:10.31857/S0044453723090091

The First Principle Analysis of Spin-Orbit Interaction between Excited Electronic States of the KRb Molecule

Authors: Kozlov S.V.¹, Pazyuk E.A.¹, Stolyarov A.V.¹
Affiliations:
1. Department of Chemistry, Moscow State University
Issue: Vol 97, No 10 (2023)
Pages: 1435-1440
Section: СТРОЕНИЕ ВЕЩЕСТВА И КВАНТОВАЯ ХИМИЯ
Submitted: 26.02.2025
Published: 01.10.2023
URL: https://permmedjournal.ru/0044-4537/article/view/668647
DOI: https://doi.org/10.31857/S0044453723090091
EDN: https://elibrary.ru/XJPAUO
ID: 668647

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Abstract
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Abstract

Within the scalar-relativistic and full relativistic approximation, ab initio calculations of the electronic structure for all singlet and triplet states of the KRb molecule converging to the first two excited dissociation thresholds were performed. The adiabatic interatomic potentials and spin-orbit electronic matrix elements derived within of the framework of “a” and “c” Hund’s coupling case as a function of the inter-nuclear distance have allowed the asymmetry puzzle of the fine structure Ω = 0+/–, 1, 2-splitting experimentally observed for vibrational levels of the triplet d3ΠΩ state of KRb.

Keywords

ab initio calculations, electronic structure, spin-orbit interaction, excited electronic states, KRb molecule

References

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