Abstract
We report results of a systematic theoretical investigation on sodium chloride clusters NanCln, for n=1–6, 8, 9, 12, 15, 18, and 32. For the smaller clusters a variety of isomers has been treated by self-consistent-field (SCF), second-order Mo/ller–Plesset perturbation theory (MP2), and the coupled-pair functional (CPF) method, partly within the effective core potential (ECP) approximation. Stationary geometries are characterized as local minima by SCF force field calculations up to n=9. The energetically most stable isomers of even the smaller clusters show a marked preference for geometries which are fragments of the solid state lattice. The results obtained for the larger clusters allow for an extrapolation of structural and energetic properties of the solid in good agreement with experiment.
Keywords
ChemistryExtrapolationAb initioLattice (music)Computational chemistryMaxima and minimaPerturbation theory (quantum mechanics)Atomic physicsAb initio quantum chemistry methodsMolecular physicsCrystallographyMoleculePhysicsQuantum mechanics
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Publication Info
- Year
- 1992
- Type
- article
- Volume
- 97
- Issue
- 5
- Pages
- 3487-3497
- Citations
- 66
- Access
- Closed
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Cite This
Christian Ochsenfeld,
Reinhart Ahlrichs
(1992).
An <i>ab</i> <i>initio</i> investigation of clusters Na<i>n</i>Cl<i>n</i>.
The Journal of Chemical Physics
, 97
(5)
, 3487-3497.
https://doi.org/10.1063/1.462983
Identifiers
- DOI
- 10.1063/1.462983