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

Journal of Chemical Physics

Volumn 118, Issue 4, 2003, Pages 1735-1746

  Florio, Gina M ^a   Zwier, Timothy S ^a   Myshakin, Evgeniy M ^b   Jordan, Kenneth D ^b   Sibert III, Edwin L ^c  

^a PURDUE UNIVERSITY   (United States)

^b UNIVERSITY OF PITTSBURGH   (United States)

^c UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; DIMERS; ELECTRONIC STRUCTURE; HAMILTONIANS; HYDRIDES; HYDROGEN BONDS; INFRARED SPECTROSCOPY; MATHEMATICAL MODELS; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION;

BENZOIC ACID DIMERS; CUBIC ANHARMONIC CONSTANTS; DEUTERATED ISOTOPOMERS; FIRST PRINCIPLES ANHARMONIC COUPLINGS; FORMIC ACID DIMERS; HYDRIDE STRETCH INFRARED SPECTRUM;

CARBOXYLIC ACIDS;

EID: 0037460292     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1530573     Document Type: Article

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