Premium
The Molecular Origin of the “Continuous” Infrared Absorption in Aqueous Solutions of Acids: A Computational Approach
Author(s) -
Iftimie Radu,
Tuckerman Mark E.
Publication year - 2006
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200502259
Subject(s) - aqueous solution , infrared , infrared spectroscopy , molecular dynamics , ab initio , absorption (acoustics) , chemistry , spectral line , absorption spectroscopy , molecular absorption , computational chemistry , chemical physics , statistical physics , physics , organic chemistry , optics , quantum mechanics
The origin of the continuum region ( $\tilde \nu $ =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).