Cooperative effects in novel LiFHFLiFXF (X F, Cl, Br) clusters

Sean A.C. McDowell, Jerelle A. Joseph

Research output: Contribution to journalArticlepeer-review

Abstract

Highly stable trimeric clusters of general formula LiFHFLiFXF (X F, Cl, Br) are predicted computationally. These clusters involve a LiFXF dyad, with both the positively charged Li and negatively charged F atom of LiF non-covalently bonded to the X atom of XF. A third molecule (LiF or HF) is complexed to this dyad via ionic-type FLi and Li(H)F interactions to form a substantially stronger cluster.

Original languageEnglish (US)
Article number164313
JournalJournal of Chemical Physics
Volume138
Issue number16
DOIs
StatePublished - Apr 28 2013
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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