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Hyperfine Structure Constants on the Relativistic Coupled Cluster Level with Associated Uncertainties
- Source :
- The Journal of Physical Chemistry. a, Journal of Physical Chemistry A, 124(16), 3157-3169. AMER CHEMICAL SOC
- Publication Year :
- 2020
- Publisher :
- American Chemical Society, 2020.
-
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
- Subjects :
- 010304 chemical physics
Magnetic moment
Chemistry
Atomic Physics (physics.atom-ph)
FOS: Physical sciences
010402 general chemistry
01 natural sciences
Article
0104 chemical sciences
Physics - Atomic Physics
Coupled cluster
0103 physical sciences
Mathematics::Metric Geometry
Physics::Atomic Physics
Physical and Theoretical Chemistry
Atomic physics
Hyperfine structure
Subjects
Details
- Language :
- English
- ISSN :
- 15205215 and 10895639
- Volume :
- 124
- Issue :
- 16
- Database :
- OpenAIRE
- Journal :
- The Journal of Physical Chemistry. a
- Accession number :
- edsair.doi.dedup.....9f1fda51685932df922905537f6d6d65