RELATIVISTIC EFFECTS ON $R_{e}$ AND $D_{e}$ IN AgH AND AuH FROM ALL ELECTRON DIRACHARTREE-FOCK CALCULATIONS

Abstract

All-electron relativistic self-consistent-field calculations on AgH and AuH display bond length contractions of 0.08A and 0.25A and dissociation energy increases of 0.01eV and 0.42eV from nonrelativistic values. With correlation estimates from nonrelativivstic calculations, the experimental $R_{e}$ and $D_{e}$ of AgH are properly accounted for. In AuH, this is not the case, indicating that the relativistic correlation effects are substantially different from nonrelativistic in this molecule. Comparisons with other calculations with various approximations are discussed.