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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.

SUDIP SASMAL¹ KAUSHIK TALUKDAR² MALAYA K NAYAK³ NAYANA VAVAL¹ SOURAV PAL²

1. Electronic Structure Theory Group, Physical Chemistry Division, CSIR-National Chemical Laboratory, Pune, 411 008, India
2. Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400 076, India
3. Theoretical Chemistry Section, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India

Published

1 October 2016

Manuscript received

2 September 2016

Manuscript revised

Accepted

8 September 2016