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

Autores: Kozlov S.V.¹, Pazyuk E.A.¹, Stolyarov A.V.¹
Afiliações:
1. Department of Chemistry, Moscow State University
Edição: Volume 97, Nº 10 (2023)
Páginas: 1435-1440
Seção: STRUCTURE OF MATTER AND QUANTUM CHEMISTRY
##submission.dateSubmitted##: 26.02.2025
##submission.datePublished##: 01.10.2023
URL: https://ruspoj.com/0044-4537/article/view/668647
DOI: https://doi.org/10.31857/S0044453723090091
EDN: https://elibrary.ru/XJPAUO
ID: 668647

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Resumo
Sobre autores
Bibliografia
Arquivos suplementares
Estatísticas

Resumo

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.

Palavras-chave

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

Bibliografia

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