Ab initio calculation of the electron-nucleus scalar-pseudoscalar interaction constant Ws in heavy polar molecules

Abstract

A fully relativistic restricted active space configuration interaction method is employed to compute the P,T-odd interaction constant Ws for the ground (2Sigma1/2) state of YbF and BaF molecules, which yield the results Ws=−41.2 kHz and −9.7 kHz for YbF and BaF, respectively. Our present estimated results of the P,T-odd interaction constant Ws is in reasonable agreement with previous calculations.