All-electron molecular Dirac-Hartree-Fock calculations - The group IV tetrahydrides CH4, SiH4, GeH4, SnH4, and PbH4

A basis-set-expansion Dirac-Hartree-Fock program for molecules is described. Bond lengths and harmonic frequencies are presented for the ground states of the group 4 tetrahydrides, CH4, SiH4, GeH4, SnH4, and PbH4. The results are compared with relativistic effective core potential (RECP) calculation...

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Bibliographic Details
Published in:The Journal of chemical physics 1991-08, Vol.95 (4), p.2583-2594
Main Authors: Dyall, Kenneth G., Taylor, Peter R., Faegri, Knut, Jr, Partridge, Harry
Format: Article
Language:English
Subjects:
Atomic And Molecular Physics
Corrections to electronic structure
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Summary:A basis-set-expansion Dirac-Hartree-Fock program for molecules is described. Bond lengths and harmonic frequencies are presented for the ground states of the group 4 tetrahydrides, CH4, SiH4, GeH4, SnH4, and PbH4. The results are compared with relativistic effective core potential (RECP) calculations, first-order perturbation theory (PT) calculations and with experimental data. The bond lengths are well predicted by first-order perturbation theory for all molecules, but none of the RECP's considered provides a consistent prediction. Perturbation theory overestimates the relativistic correction to the harmonic frequencies; the RECP calculations underestimate the correction.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.460911