Density functional theory and ab-initio computational study of the 2- hydroxypyridine/2-pyridone system: A comparison with FT-IR data from matrix isolation experiments

Journal of Molecular Structure

Volumn 484, Issue 1-3, 1999, Pages 215-227

  Dkhissi, A ^a   Houben, L ^a   Smets, J ^a   Adamowicz, L ^b   Maes, G ^a  

^a UNIVERSITY OF LEUVEN   (Belgium)

^b University of Arizona   (United States)

Author keywords

Ab initio methodology; DFT calculations; Matrix isolation; Tautomerism

Indexed keywords

ARTICLE; DIPOLE; ENERGY; INFRARED SPECTROSCOPY; MATHEMATICAL ANALYSIS; MICROWAVE RADIATION; MODEL; MOLECULAR DYNAMICS;

EID: 0033535863     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(98)00910-7     Document Type: Article

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