Calculation of P,T-odd interaction constant of PbF using Z-vector method in the relativistic coupled-cluster framework

TitleCalculation of P,T-odd interaction constant of PbF using Z-vector method in the relativistic coupled-cluster framework
Publication TypeJournal Article
Year of Publication2015
AuthorsSasmal, S, Pathak, H, Nayak, MK, Vaval, N, Pal, S
JournalJournal of Chemical Physics
Volume143
Issue8
Pagination084119
Date PublishedAUG
ISSN0021-9606
Abstract

The effective electric field experienced by the unpaired electron in the ground state of PbF, which is a potential candidate in the search of electron electric dipole moment due to some special characteristics, is calculated using Z-vector method in the coupled cluster single-and double-excitation approximation with four component Dirac spinor. This is an important quantity to set the upper bound limit of the electron electric dipole moment. Further, we have calculated molecular dipole moment and parallel magnetic hyperfine structure constant (A(parallel to)) of Pb-207 in PbF to test the accuracy of the wavefunction obtained in the Z-vector method. The outcome of our calculations clearly suggests that the core electrons have significant contribution to the ``atom in compound'' properties. (C) 2015 AIP Publishing LLC.

DOI10.1063/1.4929591
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)

2.894

Divison category: 
Physical and Materials Chemistry