Ab initio study of ion transfer in (H2CoHOCH2)+ and (H2COLiOCH2)+

Chih Hung Chu, Jia-Jen Ho

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6 Citations (Scopus)

Abstract

The equilibrium geometry of (H2COHOCH2)+ is found to have a Cs structure. A double well potential and a 3.49 kcal/mol barrier are found on the study of energetics of proton transfer at a fixed equilibrium interoxygen distance. The equilibrium geometry of the lithium analogue, (H2COLiOCH2)+, is highly symmetric, D2h. There is no double well in the Li transfer potential until the two oxygen extremes are elongated 1.2 Å longer than its equilibrium length. The transition barrier turns out to be 1.72 kcal/mol when R(OO) increases to 4.84 Å. The discrepancies for the above trends between proton and lithium ion in formaldehyde dimer complex are further analyzed.

Original languageEnglish
Pages (from-to)523-530
Number of pages8
JournalChemical Physics Letters
Volume221
Issue number5-6
DOIs
Publication statusPublished - 1994 Apr 29

ASJC Scopus subject areas

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

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