AB INITIO SPIN-ORBIT CONFIGURATION INTERACTION CALCULATIONS ON THE $LI_{2}BE$ CLUSTER

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1991

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Ohio State University

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Relativistic ab initio spin-orbit configuration interaction calculations are carried out in order to investigate the electronic structure and geometry of the Li2Be 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 Li2Be and has a linear symmetrical geometry having band lengths of 2.5. λ. Several low-lying excited states are investigated and potential energy surfaces of the system are presented.

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Author Institution: Department of Physics, Stevens Institute of Technology; Department of Chemistry and Chemical Engineering, Stevens Institute of Technology

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