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All-electron molecular Dirac-Hartree-Fock calculations - Properties of the XH4 and XH2 molecules and the reaction energy XH4 yields XH2 + H2, X = Si, Ge, Sn, PbRelativistic corrections to a number of properties of the Group IV hydrides are calculated using the Dirac-Hartree-Fock method. The use of first-order perturbation theory is sufficient to obtain relativistic corrections for Ge, but the effects of spin-orbit interaction and other higher-order effects begin to show for Sn and become important for Pb. The energy of the reaction XH4 yields XH2 + H2 (X = Si, Ge, Sn, and Pb) is also calculated. The results are compared with relativistic effective core potential calculations, first-order perturbation theory calculations, and limited experimental data.
Document ID
19920040123
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Dyall, Kenneth G.
(NASA Ames Research Center Moffett Field; Eloret Institute, Palo Alto, CA, United States)
Date Acquired
August 15, 2013
Publication Date
January 15, 1992
Publication Information
Publication: Journal of Chemical Physics
Volume: 96
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
92A22747
Funding Number(s)
CONTRACT_GRANT: NCC2-552
Distribution Limits
Public
Copyright
Other

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