AI Article Synopsis
- Accurate predictions of hyperfine structure (HFS) constants are crucial in chemistry and physics for various applications, including determining nuclear properties and testing new theoretical methods.
- The study evaluates the effectiveness of the relativistic coupled cluster method in calculating HFS constants using a finite-field approach, focusing on cesium (Cs) and barium fluoride (BaF).
- The research identifies that the largest uncertainty in the HFS constant calculations comes from higher-order correlation effects, leading to a conservative uncertainty estimate of about 5.5%, while the actual calculated values are within 1% of experimental measurements.
Article 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 Cs and BaF. 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.
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Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7184561 | PMC |
| http://dx.doi.org/10.1021/acs.jpca.0c00877 | DOI Listing |
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