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arxiv: 1706.09205 · v1 · pith:LZEJUKHGnew · submitted 2017-06-28 · ⚛️ physics.chem-ph · physics.atom-ph

Calculation of hyperfine structure constants of small molecules using Z-vector method in the relativistic coupled-cluster framework

classification ⚛️ physics.chem-ph physics.atom-ph
keywords valuesz-vectorcoupled-clustermethodresultscomparedexperimentalframework
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The Z-vector method in the relativistic coupled-cluster framework is employed to calculate the parallel and perpendicular components of the magnetic hyperfine structure constant of a few small alkaline earth hydrides (BeH, MgH, and CaH) and fluorides (MgF and CaF). We have compared our Z-vector results with the values calculated by the extended coupled-cluster (ECC) method reported in Phys. Rev. A 91 022512 (2015). All these results are compared with the available experimental values. The Z-vector results are found to be in better agreement with the experimental values than those of the ECC values.

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