Ab initio studies on (H 2O) 14 - clusters: Existence of surface and interior-bound extra electrons

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A recent paper by Turi et al. [Science 309, 914 (2005)] suggests that the anionic water clusters smaller than (H 2O) 45 - (at a low temperature) will only have surface-bound extra electrons and no internally bound electrons. Accordingly, (H 2O) 14 - cluster isomers should only have surface-bound extra electrons. The ab initio results presented here, however, suggest that the (H 2O) 14- cluster isomers can have two distinct types of isomers with almost the same energy. The one type of isomer (type 1) has all the non-H-bonding H atoms (NHB H) directed outward and surface-bound extra electron while the other type (type 2) has a number of NHB H atoms directed toward cavity and has an interior-bound electron, and thus, contradicts the earlier quantum simulation results of Turi et al.

Original languageEnglish (US)
Article number024307
JournalJournal of Chemical Physics
Issue number2
StatePublished - Jul 24 2006

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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