Density functional theory study of vibrational spectra. 1. Performance of several density functional methods in predicting vibrational frequencies

Vibrational Spectroscopy

Volumn 12, Issue 1, 1996, Pages 53-63

  Zhou, Xuefeng ^a   Wheeless, Christine J M ^a   Liu, Ruifeng ^a  

^a EAST TENNESSEE STATE UNIVERSITY   (United States)

Author keywords

Density functional theory; Predicting vibrational frequencies

Indexed keywords

CALCULATIONS; CORRELATION METHODS; FREQUENCIES; MOLECULAR VIBRATIONS; ORGANIC COMPOUNDS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

ORGANIC MOLECULES; VIBRATIONAL FREQUENCIES; VIBRATIONAL SPECTRA;

MOLECULAR SPECTROSCOPY;

EID: 0030189666     PISSN: 09242031     EISSN: None     Source Type: Journal    
DOI: 10.1016/0924-2031(96)00009-4     Document Type: Article

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