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Title: Is Dodecahedral P20 Special ?
Authors: Hu, Ching-Han;Shen, M.;Schaefer, H. F.
Contributors: 化學系
Keywords: Phosphorus clusters - P20 - Dodecahedra
Date: 1994-03
Issue Date: 2012-05-03T06:15:47Z
Publisher: SpringerLink
Abstract: 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.
Relation: Theoretica Chimica Acta, 88(1): 29-33
Appears in Collections:[化學系] 期刊論文

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