Electron electric-dipole-moment interaction constant for HfF~+ from relativistic correlated all-electron theory

摘要

We present a rigorous method for accurate ab initio calculations of the electron electric-dipole-moment P,T-odd interaction constant W_d. The approach uses configuration interaction wave functions and Dirac four-component spinors as one-particle basis functions, and the interaction constant W _d is obtained as an expectation value over these correlated wave functions. We apply the method to the HfF~+ molecular ion and determine spectroscopic constants for four low-lying electronic states. For one of these states (Ω=1) we determine the effective electric field (E _(eff)=W_dΩ), which amounts to 23.3 GV/cm, correlating 34 valence and outer atomic core electrons and using wave-function expansions with nearly 5×108 coefficients.