AB INITIO SPIN-ORBIT CONFIGURATION INTERACTION CALCULATIONS ON THE $LI_{2}BE$ CLUSTER
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Date
1991
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Ohio State University
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.
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Author Institution: Department of Physics, Stevens Institute of Technology; Department of Chemistry and Chemical Engineering, Stevens Institute of Technology