Bond properties of Be3-7 clusters

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...

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Bibliographic Details
Published in:The Journal of chemical physics 1993-11, Vol.99 (10), p.7929-7937
Main Authors: SUDHAKAR, P. V, LAMMERTSMA, K
Format: Article
Language:English
Subjects:
Atomic and molecular clusters
Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
Studies of special atoms, molecules and their ions
clusters
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.465671