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dc.creatorField, R. W.en_US
dc.creatorClevenger, Jason O.en_US
dc.creatorJarrold, Caroline Chicken_US
dc.creatorMoravec, Vicki D.en_US
dc.creatorKlopcic, Stephan A.en_US
dc.creatorChatterjee, Bappadityaen_US
dc.creatorHarrison, James F.en_US
dc.date.accessioned2006-06-15T19:14:22Z
dc.date.available2006-06-15T19:14:22Z
dc.date.issued1999en_US
dc.identifier1999-MG-08en_US
dc.identifier.urihttp://hdl.handle.net/1811/19259
dc.descriptionAuthor Institution: Department of Chemistry, Massachusetts Institute of Technology; Department of Chemistry, University of Illinois at Chicago; Department of Chemistry, University of Illinois at Chicagoen_US
dc.description.abstractThe electronic structure of CaO may be understood in terms of one valence electron on $Ca^{-}$ in the field of a -1 point charge and one p-hole on $O^{-}$, the $\pi$-hole and $\sigma$-hole orientations of which are split by a combination of Pauli repulsion and quadrupole interactions with the $Ca^{+}$ atomic ion. CaF is an excellent model for the effect of $a -1$ point charge on $Ca^{+}$. NaO is an excellent model for the effect of $a + 1$ point charge on $O^{-}$, This (CaF, NaO) model for CaO accounts for all features of the $non^{-1}\Sigma^{+}$ states of CaO, including the ordering of electronic states, spin-orbit and lambda-doubling constants, and perturbation matrix elements. $Zn^{+}$ differs from $Ca^{+}$ primarily by a filled and core-like 3d subshell. However, the significantly larger effective nuclear charge seen by the valence orbitals (4s and 4p) of $Zn^{+}$ causes these orbitals to be much more compact than those on $Ca^{+}$. The splitting between the lowest lying ZnO $\pi-hole (^{3}II)$ and $\pi$-hole $(^{3}\Sigma^{+})$ states is observed in anion photoelectron spectra and ab initio calculations to be respectively 1.562(12) and 1.3(1) cV, about ten times larger than between the corresponding CaO states. If this larger splitting in ZnO cannot be explained by a simple Rittner-like model, serious doubts would be raised about the validity of the atomic-ions-in-diatomic molecule model, despite its remarkable success for CaO.en_US
dc.format.extent157216 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleATOMICIONS IN DIATOMIC MOLECULES: FROM CaO to ZnO: INSIGHT OR DISASTER?en_US
dc.typearticleen_US


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