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

TitleCalculation of hyperfine structure constants of small molecules using Z-vector method in the relativistic coupled-cluster framework
Publication TypeJournal Article
Year of Publication2016
AuthorsSasmal, S, Talukdar, K, Nayak, MK, Vaval, N, Pal, S
JournalJournal of Chemical Sciences
Volume128
Issue10
Pagination1671-1675
Date PublishedOCT
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.

DOI10.1007/s12039-016-1174-1
Type of Journal (Indian or Foreign)

Indian

Impact Factor (IF)

1.085

Divison category: 
Physical and Materials Chemistry