Is dodecahedral P20 special? |
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Authors: | Ching-Han Hu Mingzuo Shen Henry F Schaefer III |
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Institution: | (1) Center for Computational Quantum Chemistry, University of Georgia, 30602 Athens, GA, USA |
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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 |
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Keywords: | Phosphorus clusters P20 Dodecahedra |
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