Quasirelativistic ab initio model potential calculations on the group IV hydrides (XH2, XH4; X=Si,Ge,Sn,Pb) and oxides (XO; X=Ge,Sn,Pb)
- 1 September 1994
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 101 (5) , 4049-4054
- https://doi.org/10.1063/1.467522
Abstract
In this paper we present the results of a systematic comparison between the values of the bond lengths, bond angles, and vibrational frequencies of group IV dihydrides and tetrahydrides (XH2, XH4, X=Si,Ge,Sn,Pb), and monoxides (XO, X=Ge,Sn,Pb), as well as the XH4→XH2+H2 reaction energies, calculated with the spin‐free (Cowan–Griffin based) quasirelativistic ab initio core model potential method (AIMP) and the all‐electron Dirac–Hartree–Fock method (DHF), using basis sets of similar quality in their valence part. The deviations between the AIMP and DHF results on the absolute values of the properties and on the sizes of the relativistic effects are of the order expected for an effective core potential method and follow the expected tendency of importance of the spin–orbit effects. The quality of the AIMP results is shown to be consistent going down the group IV of the Periodic Table.Keywords
This publication has 40 references indexed in Scilit:
- Relativistic self-consistent-field methods for molecules. III. All-electron calculations on diatomics HI, HI+, AtH, and AtH+The Journal of Chemical Physics, 1992
- All-electron molecular Dirac–Hartree–Fock calculations: Properties of the XH4 and XH2 molecules and the reaction energy XH4→XH2+H2, X=Si, Ge, Sn, PbThe Journal of Chemical Physics, 1992
- Relativistic all-electron molecular Hartree-Fock-Dirac-(Breit) calculations on CH4, SiH4, GeH4, SnH4, PbH4Theoretical Chemistry Accounts, 1992
- All-electron molecular Dirac–Hartree–Fock calculations: The group IV tetrahydrides CH4, SiH4, GeH4, SnH4, and PbH4The Journal of Chemical Physics, 1991
- A b i n i t i o relativistic effective potentials with spin–orbit operators. IV. Cs through RnThe Journal of Chemical Physics, 1990
- Extended gaussian-type valence basis sets for calculations involving non-empirical core pseudopotentialsMolecular Physics, 1988
- Model potentials for molecular calculations. II. The spd‐MP set for transition metal atoms Sc through HgJournal of Computational Chemistry, 1987
- The a b i n i t i o model potential method. Main group elementsThe Journal of Chemical Physics, 1987
- Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitalsThe Journal of Chemical Physics, 1985
- Improved Pauli Hamiltonian for local-potential problemsPhysical Review B, 1978