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

Authors :
SASMAL, SUDIP
TALUKDAR, KAUSHIK
NAYAK, MALAYA
NAYANA VAVAL, Nayana
PAL, SOURAV
Source :
Journal of Chemical Sciences; Oct2016, Vol. 128 Issue 10, p1671-1675, 5p
Publication Year :
2016

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. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
09743626
Volume :
128
Issue :
10
Database :
Complementary Index
Journal :
Journal of Chemical Sciences
Publication Type :
Academic Journal
Accession number :
118762479
Full Text :
https://doi.org/10.1007/s12039-016-1174-1