Ab initio modeling of (LiF)2 and (LiF)2(H2O)

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Abstract

Second-order Møller-Plesset perturbation theory (MP2) and correlation consistent basis sets have been employed to investigate energetics and minimum-energy structures for (LiF)2 and its complex with one water, (LiF)2-(H2O). The computed dimerization energy for 2LiF → (LiF)2 of -61.8 kcal/mol [-59.9 kcal/mol with zero-point correction (ZPC)] compares very well with the experimental value of -59 kcal/mol. The cyclic C1 minimum structure for (LiF)2(H2O) is very similar to that of LiF(H2O). The binding energy for (LiF)2(H2O) of -16.7 kcal/mol (-14.6 kcal/mol with ZPC) is nearly 20% smaller than the value of -20.3 kcal/mol (-17.9 kcal/mol with ZPC) for LiF(H2O). A transition state with C2v symmetry is also discussed. A simple electrostatic argument indicates that this configuration will remain a transition state even with an extended substrate present.

Original languageEnglish (US)
Pages (from-to)8831-8833
Number of pages3
JournalJournal of physical chemistry
Volume98
Issue number36
DOIs
StatePublished - Jan 1 1994
Externally publishedYes

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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