The molecular origin of the "continuous" infrared absorption in aqueous solutions of acids: A computational approach

Radu Iftimie, Mark E. Tuckerman

Research output: Contribution to journalArticlepeer-review

Abstract

(Chemical Equation Presented) The origin of the continuum region (ν = 1000-3000 cm-1) in the IR absorption spectra of solutions of strong acids is well understood, but in weak acids, it has remained a mystery until now. An ab initio molecular dynamics approach is used to explain the molecular origin of this continuum for aqueous solutions of the weak acid HF and identify the structure and chemical nature of the dominant species (see picture).

Original languageEnglish (US)
Pages (from-to)1144-1147
Number of pages4
JournalAngewandte Chemie - International Edition
Volume45
Issue number7
DOIs
StatePublished - Feb 6 2006

Keywords

  • Ab initio calculations
  • Density functional calculations
  • Hydrogen bonds
  • IR spectroscopy
  • Proton transport

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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