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Is dodecahedral P20 special?
Authors:Ching-Han Hu  Mingzuo Shen  Henry F Schaefer III
Institution:(1) Center for Computational Quantum Chemistry, University of Georgia, 30602 Athens, GA, USA
Abstract:Summary The laboratory study of phosphorus clusters by laser-based mass spectrometric methods indicates, tentatively, that P + 21 may be special. A plausible interpretation might place a P+ ion interior to a dodecahedral P20 molecule.Ab initio quantum mechanical methods have been applied to the P20 molecule using contracted gaussian basis sets as large as (9s 6p 4d 3f) on each phosphorus atom. At the highest level of theory, dodecahedral P20 is predicted to lie 23 kcal/mol above five separated P4 molecules.Dedicated to Professor Werner Kutzelnigg
Keywords:Phosphorus clusters  P20  Dodecahedra
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