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dc.creatorAkbulut, M.en_US
dc.creatorErmler, W. C.en_US
dc.date.accessioned2006-06-15T15:05:41Z
dc.date.available2006-06-15T15:05:41Z
dc.date.issued1991en_US
dc.identifier1991-RG-12en_US
dc.identifier.urihttp://hdl.handle.net/1811/12474
dc.descriptionAuthor Institution: Department of Physics, Stevens Institute of Technology; Department of Chemistry and Chemical Engineering, Stevens Institute of Technologyen_US
dc.description.abstractRelativistic ab initio spin-orbit configuration interaction calculations are carried out in order to investigate the electronic structure and geometry of the $Li_{2}Be$ metal atom cluster. The calculations take into account both electron correlation and spin-orbit effects. The procedure for the treatment of spin-orbit coupling in molecules is based on the use of relativistic effective potentials derived from Dirac-Fock atomic wavefunctions. Double-group symmetry is used to define the molecular electronic states. The ground state of $Li_{2}Be$ and has a linear symmetrical geometry having band lengths of 2.5. $\lambda$. Several low-lying excited states are investigated and potential energy surfaces of the system are presented.en_US
dc.format.extent64620 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleAB INITIO SPIN-ORBIT CONFIGURATION INTERACTION CALCULATIONS ON THE $LI_{2}BE$ CLUSTERen_US
dc.typearticleen_US


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