Vibrational spectroscopy: Can density functional theory cope with highly electronegative atoms?

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 77, Issue 5, 2010, Pages 942-947

  Petković, Milena ^a  

^a UNIVERSITY OF BELGRADE   (Serbia)

Author keywords

Density functional theory; Electronegative atoms; Infrared spectroscopy

Indexed keywords

DENSITY-FUNCTIONAL METHODS; ELECTRONEGATIVE ATOMS; EXCHANGE AND CORRELATION FUNCTIONALS; FUNCTIONALS; INFRARED SPECTRUM; VIBRATIONAL PROPERTIES;

ATOMIC SPECTROSCOPY; ATOMS; FLUORINE; INFRARED SPECTROSCOPY; OXYGEN;

DENSITY FUNCTIONAL THEORY;

FLUORIDE; NITROGEN; OXYGEN;

ARTICLE; CHEMISTRY; ELECTRON; EVALUATION; HYDROGEN BOND; INFRARED SPECTROSCOPY; METHODOLOGY; QUANTUM THEORY; SPECTROSCOPY; VIBRATION;

ELECTRONS; FLUORIDES; HYDROGEN BONDING; NITROGEN; OXYGEN; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS; VIBRATION;

EID: 78049530644     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2010.08.024     Document Type: Article

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