Abstract
The electronic structure of the beryllium dimer Be2 was investigated at valence Full-Configuration-Interaction (FCI) level, using a large cc-pV6Z basis set, (7s6p5d4f3g2h1i). This gives a total of 280 contracted Gaussian functions for the dimer, corresponding to a valence FCI space of about 185×106 symmetry-adapted Slater determinants. The adiabatic potential energy curves of the singlet ground X1Σg+ and the triplet lower excited (1)3Σu+ states were calculated, and the principal spectroscopic constants for the two states were evaluated. Our results are found to be very close to recent experimental values published in the literature.
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