The correlated relativistic calculations of the effective electric field Wd acting on the electron in two excited electronic states of PnO, required for extracting the electric dipole moment of the electron which has the potential for improving the accuracy by several orders of magnitude, is discussed. The relativistic coupled cluster (RCC) and generalized relativistic effective core potential (GRECO) methods are used. They are followed by nonvariational one-center restoration of the four-component wave function in the heavy atom core. A high accuracy RCC calculation of the molecular electronic structure with the GRECP provides a proper electronic density in the valence and outer core regions.
|Journal||Physical Review A - Atomic, Molecular, and Optical Physics|
|State||Published - Mar 2004|