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Theoretical treatment of the spin-orbit coupling in the rare gas oxides NeO, ArO, KrO, and XeOOff-diagonal spin-orbit matrix elements are calculated as a function of internuclear distance for the rare gas oxides NeO, ArO, KrO, and XeO using the full microscopic spin-orbit Hamiltonian, including all one- and two-electron integrals, and POL-CI wave functions comparable to those of Dunning and Hay (1977). A good agreement was found when comparing these results in detail with the calculations of Cohen, Wadt and Hay (1979) that utilize an effective one-electron one-center spin-orbit operator. For the rare gas oxide molecules, it is suggested that the numerical results are a more sensitive test of the wave functions (particularly to the extent of charge transfer) than the exact evaluation of all terms in the full spin-orbit operator.
Document ID
19800065979
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Langhoff, S. R. (NASA Ames Research Center Moffett Field, Calif., United States)
Date Acquired
August 10, 2013
Publication Date
September 1, 1980
Publication Information
Publication: Journal of Chemical Physics
Volume: 73
Subject Category
ATOMIC AND MOLECULAR PHYSICS
Distribution Limits
Public
Copyright
Other