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All-electron molecular Dirac-Hartree-Fock calculations - Properties of the group IV monoxides GeO, SnO, and PbODirac-Hartree-Fock calculations have been carried out on the ground states of the group IV monoxides GeO, SnO and PbO. Geometries, dipole moments and infrared data are presented. For comparison, nonrelativistic, first-order perturbation and relativistic effective core potential calculations have also been carried out. Where appropriate the results are compared with the experimental data and previous calculations. Spin-orbit effects are of great importance for PbO, where first-order perturbation theory including only the mass-velocity and Darwin terms is inadequate to predict the relativistic corrections to the properties. The relativistic effective core potential results show a larger deviation from the all-electron values than for the hydrides, and confirm the conclusions drawn on the basis of the hydride calculations.
Document ID
19930043515
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Dyall, Kenneth G.
(Eloret Inst., Palo Alto; NASA, Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 16, 2013
Publication Date
February 1, 1993
Publication Information
Publication: Journal of Chemical Physics
Volume: 98
Issue: 3
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
93A27512
Funding Number(s)
CONTRACT_GRANT: NCC2-552
Distribution Limits
Public
Copyright
Other

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