Hyperfine Structure Constants on the Relativistic Coupled Cluster Level with Associated Uncertainties

Pi A.B. Haase, Ephraim Eliav, Miroslav Iliaš, Anastasia Borschevsky

Research output: Contribution to journalArticlepeer-review

Abstract

Accurate predictions of hyperfine structure (HFS) constants are important in many areas of chemistry and physics, from the determination of nuclear electric and magnetic moments to benchmarking of new theoretical methods. We present a detailed investigation of the performance of the relativistic coupled cluster method for calculating HFS constants within the finite-field scheme. The two selected test systems are 133Cs and 137BaF. Special attention has been paid to construct a theoretical uncertainty estimate based on investigations on basis set, electron correlation and relativistic effects. The largest contribution to the uncertainty estimate comes from higher order correlation contributions. Our conservative uncertainty estimate for the calculated HFS constants is ∼5.5%, while the actual deviation of our results from experimental values is <1% in all cases.

Original languageEnglish
Pages (from-to)3157-3169
Number of pages13
JournalJournal of Physical Chemistry A
Volume124
Issue number16
DOIs
StatePublished - 23 Apr 2020

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