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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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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description 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.
doi_str_mv 10.1063/1.465671
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source American Institute of Physics (AIP) Publications
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
title Bond properties of Be3-7 clusters
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