Theoretical modeling of the OH stretch infrared spectrum of carboxylic acid dimers based on first-principles anharmonic couplings

Florio, GM and Zwier, TS and Myshakin, EM and Jordan, KD and Sibert, EL (2003) Theoretical modeling of the OH stretch infrared spectrum of carboxylic acid dimers based on first-principles anharmonic couplings. Journal of Chemical Physics, 118 (4). 1735 - 1746. ISSN 0021-9606

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Abstract

A simple physical picture of the dominant cause for the unusual breadth and sub-structure of the O-H stretch infrared spectrum of carboxylic acid dimers was established. Cubic anharmonic constants were calculated for FAD and BAD using a set of five key internal coordinates.

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Details

Item Type:	Article
Status:	Published
Creators/Authors:	Creators Email Pitt Username ORCID Florio, GM Zwier, TS Myshakin, EM Jordan, KD jordan@pitt.edu JORDAN Sibert, EL
Date:	22 January 2003
Date Type:	Publication
Journal or Publication Title:	Journal of Chemical Physics
Volume:	118
Number:	4
Page Range:	1735 - 1746
DOI or Unique Handle:	10.1063/1.1530573
Schools and Programs:	Dietrich School of Arts and Sciences > Chemistry
Refereed:	Yes
ISSN:	0021-9606
Date Deposited:	08 Apr 2013 17:33
Last Modified:	02 Feb 2019 15:56
URI:	http://d-scholarship.pitt.edu/id/eprint/17998

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