Enviar artigo por via de e-mail 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
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Afiliações:
- Department of Chemistry, Moscow State University
- Edição: Volume 97, Nº 10 (2023)
- Páginas: 1435-1440
- Seção: СТРОЕНИЕ ВЕЩЕСТВА И КВАНТОВАЯ ХИМИЯ
- ##submission.dateSubmitted##: 18.10.2023
- ##submission.datePublished##: 01.10.2023
- URL: https://journals.rcsi.science/0044-4537/article/view/140326
- DOI: https://doi.org/10.31857/S0044453723090091
- EDN: https://elibrary.ru/XJPAUO
- ID: 140326
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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.
Sobre autores
S. Kozlov
Department of Chemistry, Moscow State University
Email: avstol@gmail.com
Moscow, Russia
E. Pazyuk
Department of Chemistry, Moscow State University
Email: avstol@gmail.com
Moscow, Russia
A. Stolyarov
Department of Chemistry, Moscow State University
Autor responsável pela correspondência
Email: avstol@gmail.com
Moscow, Russia
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