Ab initio LCMO studies on the hydration of formate ion

I. Lukovitz, A. Karpfen, H. Lischka, P. Schuster

Research output: Contribution to journalArticle

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Abstract

Ab initio calculations on the formate water complex in different intermolecular orientations are reported. The intermolecular distance was optimized at frozen subunit geometries. The most stable arrangement is a cyclic heterodimer with two bent hydrogen bonds (RCO = 3.23 A, ΔE = -19.3 kcal/mole.

Original languageEnglish
Pages (from-to)151-154
Number of pages4
JournalChemical Physics Letters
Volume63
Issue number1
DOIs
StatePublished - May 1 1979

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