Relativistic effects on <i>R</i> <i>e</i> and <i>D</i> <i>e</i> in AgH and AuH from all-electron Dirac–Hartree–Fock calculations

Abstract

All-electron relativistic self-consistent-field calculations on AgH and AuH show bond length concentrations of 0.08 and 0.25 Å and dissociation energy increases of 0.08 and 0.42 eV from nonrelativistic values. With correlation estimates from nonrelativistic calculations, the experimental Re and De of AgH are completely accounted for. In AuH, this is not the case, and we conclude that relativistic correlation effects are markedly different from nonrelativistic in this molecule. Comparison of effective core potential calculations on AuH with the present all-electron calculations shows good agreements for De’s but significant discrepancies for Re’s.