1. Diagonal and off-diagonal hyperfine structure matrix elements in KCs within the relativistic Fock space coupled cluster theory
- Author
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Ephraim Eliav, V. M. Shabaev, Andréi Zaitsevskii, Leonid V. Skripnikov, and A.V. Oleynichenko
- Subjects
Chemical Physics (physics.chem-ph) ,Physics ,Atomic Physics (physics.atom-ph) ,Diagonal ,FOS: Physical sciences ,General Physics and Astronomy ,02 engineering and technology ,Computational Physics (physics.comp-ph) ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,Molecular physics ,Physics - Atomic Physics ,0104 chemical sciences ,Electronic states ,Fock space ,Matrix (mathematics) ,Coupled cluster ,Physics - Chemical Physics ,Molecule ,Physics::Atomic Physics ,Physical and Theoretical Chemistry ,0210 nano-technology ,Physics - Computational Physics ,Hyperfine structure - Abstract
The four-component relativistic Fock space coupled cluster method is used to describe the magnetic hyperfine interaction in low-lying electronic states of the KCs molecule. Both diagonal and off-diagonal matrix elements as functions of the internuclear separation $R$ are calculated within the finite-field scheme. The resulting matrix elements exhibit very weak dependence on $R$ for the separations exceeding 8 \AA , whereas in the vicinity of the ground-state equilibrium the deviation of molecular HFS matrix elements from the atomic values reaches 15\%. The dependence of the computed HFS couplings on the level of core correlation treatment is discussed., Comment: 3 figures
- Published
- 2020
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