Calculation of P,T-odd interaction constant of PbF using Z-vector method in the relativistic coupled-cluster framework.
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‖) of (207)Pb 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.
Electronic Structure Theory Group, Physical Chemistry Division, CSIR-National Chemical Laboratory, Pune 411008, India.
Sudip
S
Sasmal
Electronic Structure Theory Group, Physical Chemistry Division, CSIR-National Chemical Laboratory, Pune 411008, India.
Himadri
H
Pathak
Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre, Trombay, Mumbai 400085, India.
Malaya K
MK
Nayak
Electronic Structure Theory Group, Physical Chemistry Division, CSIR-National Chemical Laboratory, Pune 411008, India.
Nayana
N
Vaval
Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India.
Sourav
S
Pal