Theoretical analyses of the morphological development of the hydrogen bond network in protonated methanol clusters

Jer Lai Kuo, Asuka Fujii, Naohiko Mikami

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23 Citations (Scopus)

Abstract

Extensive density functional theory (DFT) calculations are carried out on various structural isomers of protonated methanol clusters, H +(MeOH)n (n = 2-9), to analyze the morphological development of the hydrogen bond network in the clusters with an increase of the cluster size. Coexistence of multiple structural isomers is demonstrated by the nearly degenerated energies. Moreover, significant temperature dependence of the preferential isomer structure is shown by the calculated Gibbs free energies. The previously reported infrared spectra of H+(MeOH) n (J. Phys. Chem. A 2005, 109, 138) are revisited on the basis of the spectral simulations of the isomers by DFT calculations.

Original languageEnglish
Pages (from-to)9438-9445
Number of pages8
JournalJournal of Physical Chemistry A
Volume111
Issue number38
DOIs
Publication statusPublished - 2007 Sep 27

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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