Theoretical Calculation of the Potential Curves of the Be2 Molecule
1967; American Institute of Physics; Volume: 47; Issue: 12 Linguagem: Inglês
10.1063/1.1701748
ISSN1520-9032
AutoresCharles F. Bender, Ernest R. Davidson,
Tópico(s)Atomic and Molecular Physics
ResumoThe low-lying electronic states of the Be2 molecule have been examined using MO SCF CI with a basis set of elliptical orbitals. The ground state of the molecule was found to be repulsive in the best calculation. The excited states all seem to be bound with potential curves similar to that predicted for Be2+. Two new techniques for improving the convergence of configuration interaction are introduced and applied to the ground-state calculation.
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