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

Radu Iftimie; Mark E. Tuckerman

doi:10.1002/anie.200502259

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

Radu Iftimie, Mark E. Tuckerman

Chemistry

Research output: Contribution to journal › Article › peer-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 language	English (US)
Pages (from-to)	1144-1147
Number of pages	4
Journal	Angewandte Chemie - International Edition
Volume	45
Issue number	7
DOIs	https://doi.org/10.1002/anie.200502259
State	Published - Feb 6 2006

Keywords

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

ASJC Scopus subject areas

Catalysis
General Chemistry

Access to Document

10.1002/anie.200502259

Cite this

@article{ca204ca316864acc985ec9664ba05984,

title = "The molecular origin of the {"}continuous{"} infrared absorption in aqueous solutions of acids: A computational approach",

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).",

keywords = "Ab initio calculations, Density functional calculations, Hydrogen bonds, IR spectroscopy, Proton transport",

author = "Radu Iftimie and Tuckerman, {Mark E.}",

year = "2006",

month = feb,

day = "6",

doi = "10.1002/anie.200502259",

language = "English (US)",

volume = "45",

pages = "1144--1147",

journal = "Angewandte Chemie - International Edition",

issn = "1433-7851",

publisher = "John Wiley and Sons Ltd",

number = "7",

}

TY - JOUR

T1 - The molecular origin of the "continuous" infrared absorption in aqueous solutions of acids

T2 - A computational approach

AU - Iftimie, Radu

AU - Tuckerman, Mark E.

PY - 2006/2/6

Y1 - 2006/2/6

N2 - (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).

AB - (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).

KW - Ab initio calculations

KW - Density functional calculations

KW - Hydrogen bonds

KW - IR spectroscopy

KW - Proton transport

UR - http://www.scopus.com/inward/record.url?scp=33746282813&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33746282813&partnerID=8YFLogxK

U2 - 10.1002/anie.200502259

DO - 10.1002/anie.200502259

M3 - Article

C2 - 16389602

AN - SCOPUS:33746282813

SN - 1433-7851

VL - 45

SP - 1144

EP - 1147

JO - Angewandte Chemie - International Edition

JF - Angewandte Chemie - International Edition

IS - 7

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this