Ab initio calculations of hydrogen-bonded carboxylic acid cluster systems : Dimer evaporations

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Original languageEnglish
Pages (from-to)960-966
Journal / PublicationJournal of Physical Chemistry
Volume100
Issue number3
Publication statusPublished - 18 Jan 1996
Externally publishedYes

Abstract

Ab initio calculations were performed on proton bound formic acid and acetic acid clusters, (RCOOH)nH+ at various levels of theory. Three types of competitive structures were deduced: Open-chain structures are favored energetically for lower members (n ≤ 5) of the cluster series, chains terminated with a cyclic dimer unit at one end for intermediate n and chains terminated by cyclic dimer units at both ends are favored for high n (n ≥ 6). The computational results corroborate previously reported experimental results from this laboratory, according to which there is a changeover from monomer evaporation from clusters of low n to dimer evaporation at n ≥ 6 for R = H. Fairly good agreement was obtained between calculated and experimental binding energies. © 1996 American Chemical Society.