Ab initio study of the barriers to methyl torsion and torsional frequencies of acetyl molecules

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 61, Issue 7, 2005, Pages 1471-1477

  Bell, Stephen ^a  

^a UNIVERSITY OF DUNDEE   (United Kingdom)

Author keywords

Acetyl molecule; Far infrared spectra; Internal rotation; Methyl torsion; Microwave spectra; Potential function

Indexed keywords

FUNCTIONS; INFRARED SPECTROSCOPY; MICROWAVES; OPTIMIZATION; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; TORSIONAL STRESS;

ACETYL MOLECULES; FAR INFRARED SPECTRA; INTERNAL ROTATION; METHYL TORSION; MICROWAVE SPECTRA; POTENTIAL FUNCTIONS;

MOLECULAR DYNAMICS;

3 BUTEN 2 ONE; 3-BUTEN-2-ONE; ACETALDEHYDE; ACETIC ACID DERIVATIVE; ACETONE; ACETOPHENONE; ACETOPHENONE DERIVATIVE; ACETYL BROMIDE; ACETYL CHLORIDE; ACETYL ISOTHIOCYANATE; ACETYLENE; ALKANONE; CHLORIDE; CYANIDE; ISOCYANIC ACID DERIVATIVE; ISOTHIOCYANIC ACID DERIVATIVE; KETONE; METHYLETHYL KETONE;

ARTICLE; CHEMISTRY; COMPUTER PROGRAM; CONFORMATION; INFRARED SPECTROPHOTOMETRY; METHODOLOGY; MICROWAVE RADIATION;

ACETALDEHYDE; ACETATES; ACETIC ACIDS; ACETONE; ACETOPHENONES; ACETYLENE; BUTANONES; CHLORIDES; CYANIDES; ISOCYANATES; ISOTHIOCYANATES; KETONES; MICROWAVES; MOLECULAR CONFORMATION; SOFTWARE; SPECTROPHOTOMETRY, INFRARED;

EID: 16244370364     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2004.10.047     Document Type: Article

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