Relativistic effects on R e and D e in AgH and AuH from all-electron Dirac–Hartree–Fock calculations
- 1 January 1982
- journal article
- letter
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 76 (1), 735-736
- https://doi.org/10.1063/1.442680
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.Keywords
This publication has 6 references indexed in Scilit:
- Relativistic self-consistent-field methods for molecules. I. Dirac–Fock multiconfiguration self-consistent-field theory for molecules and a single-determinant Dirac–Fock self-consistent-field method for closed-shell linear moleculesThe Journal of Chemical Physics, 1980
- Variational solution of the dirac equation within a multicentre basis set of gaussian functionsChemical Physics Letters, 1980
- A b i n i t i o studies of AuH, AuCl, HgH and HgCl2 using relativistic effective core potentialsThe Journal of Chemical Physics, 1978
- A b i n i t i o effective core potentials including relativistic effects. I. Formalism and applications to the Xe and Au atomsThe Journal of Chemical Physics, 1977
- Dirac-Fock one-centre calculations. The molecules CuH, AgH and AuH including p-type symmetry functionsChemical Physics Letters, 1976
- Relativistic Self-Consistent-Field Theory for Closed-Shell AtomsPhysical Review B, 1967