- PII
- 10.31857/S0044453723090091-1
- DOI
- 10.31857/S0044453723090091
- Publication type
- Status
- Published
- Authors
- Volume/ Edition
- Volume 97 / Issue number 10
- Pages
- 1435-1440
- 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
- квантовохимическое моделирование спин-орбитальные взаимодействия возбужденные электронные состояния молекула KRb
- Date of publication
- 13.09.2025
- Year of publication
- 2025
- Number of purchasers
- 0
- Views
- 13
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