title: Search for parity and time reversal violating effects in HgH: Relativistic coupled-cluster study.
abstract: The high effective electric field (Eeff) experienced by the unpaired electron in an atom or a molecule is one of the key ingredients in the success of electron electric dipole moment (eEDM) experiment and its precise calculation requires a very accurate theory. We, therefore, employed the Z-vector method in the relativistic coupled-cluster framework and found that HgH has a very large Eeff value (123.2 GV/cm) which makes it a potential candidate for the next generation eEDM experiment. Our study also reveals that it has a large scalar-pseudoscalar (S-PS) P,T-violating interaction constant, Ws = 284.2 kHz. To judge the accuracy of the obtained results, we have calculated parallel and perpendicular magnetic hyperfine structure (HFS) constants and compared with the available experimental values. The results of our calculation are found to be in nice agreement with the experimental values. Therefore, by looking at the HFS results, we can say that both Eeff and Ws values are also very accurate. Further, We have derived the relationship between these quantities and the ratio which will help to get model independent value of eEDM and S-PS interaction constant.
authors.affiliation: Electronic Structure Theory Group, Physical Chemistry Division, CSIR-National Chemical Laboratory, Pune 411 008, India.
authors.forename: Sudip
authors.initials: S
authors.lastname: Sasmal
authors.affiliation: Electronic Structure Theory Group, Physical Chemistry Division, CSIR-National Chemical Laboratory, Pune 411 008, India.
authors.forename: Himadri
authors.initials: H
authors.lastname: Pathak
authors.affiliation: Theoretical Chemistry Section, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India.
authors.forename: Malaya K
authors.initials: MK
authors.lastname: Nayak
authors.affiliation: Electronic Structure Theory Group, Physical Chemistry Division, CSIR-National Chemical Laboratory, Pune 411 008, India.
authors.forename: Nayana
authors.initials: N
authors.lastname: Vaval
authors.affiliation: Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400 076, India.
authors.forename: Sourav
authors.initials: S
authors.lastname: Pal