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arXiv · 1706.09205

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

Sudip Sasmal·Kaushik Talukdar·Malaya K. Nayak·Nayana Vaval·Sourav Pal
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Abstract

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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Sudip Sasmal, Kaushik Talukdar, Malaya K. Nayak, Nayana Vaval, Sourav Pal. 2017-06-28. Calculation of hyperfine structure constants of small molecules using Z-vector method in the relativistic coupled-cluster framework. https://arxiv.org/abs/1706.09205

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