National Changhua University of Education Institutional Repository : Item 987654321/10034
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题名: Is Dodecahedral P20 Special ?
作者: Hu, Ching-Han;Shen, M.;Schaefer, H. F.
贡献者: 化學系
关键词: Phosphorus clusters - P20 - Dodecahedra
日期: 1994-03
上传时间: 2012-05-03T06:15:47Z
出版者: SpringerLink
摘要: 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.
關聯: Theoretica Chimica Acta, 88(1): 29-33
显示于类别:[化學系] 期刊論文

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