Calculation of hyperfine structure constants of small molecules using Z-vector method in the relativistic coupled-cluster framework
Chemical Physics
2017-06-29 v1 Atomic Physics
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.
Cite
@article{arxiv.1706.09205,
title = {Calculation of hyperfine structure constants of small molecules using Z-vector method in the relativistic coupled-cluster framework},
author = {Sudip Sasmal and Kaushik Talukdar and Malaya K. Nayak and Nayana Vaval and Sourav Pal},
journal= {arXiv preprint arXiv:1706.09205},
year = {2017}
}
Comments
5 pages, 2 figures