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Study of the water–methanol dimer with gaussian and complete basis set ab initio, and density functional theory methods

Authors
Journal
Journal of Molecular Structure THEOCHEM
0166-1280
Publisher
Elsevier
Publication Date
Volume
466
Identifiers
DOI: 10.1016/s0166-1280(98)00383-2
Keywords
  • Complete Basis Set
  • Density Functional Theory
  • Water–Methanol Dimer

Abstract

Abstract Structures, dimerization energies, and vibrational spectra of two isomeric water–methanol dimers were computed with a high level of ab initio and DFT methods. The computed dimerization energies are very similar (∼4 kcal mol −1), with slight energy preference for the HOH⋯O(H)CH 3 dimer over the CH 3OH⋯OH 2 dimer. The fitting of the computed IR spectra for both isomers to the experimentally observed frequencies was used to unequivocally prove the existence of the HOH⋯O(H)CH 3 dimer in the gas phase.

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