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dc.creatorEngland, W.en_US
dc.date.accessioned2006-06-15T14:12:22Z
dc.date.available2006-06-15T14:12:22Z
dc.date.issued1979en_US
dc.identifier1979-RB-03en_US
dc.identifier.urihttp://hdl.handle.net/1811/10864
dc.descriptionAuthor Institution:en_US
dc.description.abstractMCSCF-CI and NO-CI potential curves have been computed for the lowest-lying $X^{1}\Sigma +, A^{1}\Sigma^{+}, a^{3}\Pi, A^{\prime} 1\Pi$ and $^{3}\Sigma^{+}$ states of CaO. At this writing, second-order type NO-CI calculations have been carried out for $X^{1}\Sigma +$. The second-order curves differ from the first-order curves reported last year at this meeting. The major difference is that the second order curves do not exhibit the slight bump near $R_{e}$ which appears in the first-order curves. Analysis indicates that the extensive interaction between $X^{1}\Sigma +$ and $A^{1}\Sigma^{+}$ near $R_{e}$ is responsible for the difference between the first-order and second-order results. This interaction is manifest in the rapidly changing character of the electronic wavefunction, and, roughly speaking is associated with the change of configuration $Ca_{2} + O^{2-} \rightarrow Ca^{1+} O^{1-}$. Extensively correlated wavefunctions are required to characterize this configuration change.en_US
dc.format.extent86765 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titlePOTENTIAL ENERGY CURVES FOR LOW-LYING ELECTRONIC STATES OF CaOen_US
dc.typearticleen_US


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