Is dodecahedral P20 special?

Ching-Han Hu, Mingzuo Shen, Henry F. Schaefer

Research output: Contribution to journalArticle

32 Citations (Scopus)

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 (9 s 6 p 4 d 3 f) on each phosphorus atom. At the highest level of theory, dodecahedral P20 is predicted to lie 23 kcal/mol above five separated P4 molecules.

Original languageEnglish
Pages (from-to)29-33
Number of pages5
JournalTheoretica Chimica Acta
Volume88
Issue number1
DOIs
Publication statusPublished - 1994 Mar 1

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All Science Journal Classification (ASJC) codes

  • Chiropractics

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