Abstract
The interplay between electronic and geometric structure is investigated for covalently bonded phosphorus clusters. We use a modification of the molecular dynamics/ density functional (MD/DF) method of Car and Parrinello, describing the electronic structure by a simplified linear combination of atomic orbitals (LCAO) approach. The results show clearly the tendency of phosphorus to threefold coordination, and substantial variations in bond angles lead to a large variety of isomers.
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Seifert, G., Jones, R.O. Geometric and electronic structure of clusters. Z Phys D - Atoms, Molecules and Clusters 20, 77–80 (1991). https://doi.org/10.1007/BF01543942
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DOI: https://doi.org/10.1007/BF01543942