Relativistic effects onReandDein AgH and AuH from allhyphen;electron Diracndash;Hartreendash;Fock calculations

摘要

Allhyphen;electron relativistic selfhyphen;consistenthyphen;field calculations on AgH and AuH show bond length concentrations of 0.08 and 0.25thinsp;Aring; and dissociation energy increases of 0.08 and 0.42 eV from nonrelativistic values. With correlation estimates from nonrelativistic calculations, the experimentalReandDeof 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 allhyphen;electron calculations shows good agreements forDersquo;s but significant discrepancies forRersquo;s.