dc.creator Akbulut, M. en_US dc.creator Ermler, W. C. en_US dc.date.accessioned 2006-06-15T15:05:41Z dc.date.available 2006-06-15T15:05:41Z dc.date.issued 1991 en_US dc.identifier 1991-RG-12 en_US dc.identifier.uri http://hdl.handle.net/1811/12474 dc.description Author Institution: Department of Physics, Stevens Institute of Technology; Department of Chemistry and Chemical Engineering, Stevens Institute of Technology en_US dc.description.abstract Relativistic 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.extent 64620 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title AB INITIO SPIN-ORBIT CONFIGURATION INTERACTION CALCULATIONS ON THE $LI_{2}BE$ CLUSTER en_US dc.type article en_US
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