Bond properties of Be3–7 clusters

Sudhakar, Pamidighantam V.; Lammertsma, Koop
November 1993
Journal of Chemical Physics;11/15/1993, Vol. 99 Issue 10, p7929
Academic Journal
Geometries, binding energies, and bonding properties have been investigated for the Be3–7 clusters with ab initio molecular orbital theory using double (6-31G*) and triple [6-311(+)G*] ζ-basis sets with inclusion of the effects of electron correlation estimated with the Mo\ller–Plesset perturbation (up to full MP4) and coupled cluster (QCI) theories. The geometries and binding energies suggest that the single-reference approach gives already reasonable results for Be5. For the larger clusters Bader’s electron density analyses reveals small concentrations of charge within groups of three Be atoms.


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