Revised assignment of the vibrational spectra of methylpyrazines based on scaled DFT force fields

Journal of Molecular Structure: THEOCHEM

Volumn 677, Issue 1-3, 2004, Pages 211-225

  Endrédi, Henrietta ^a   Billes, Ferenc ^a   Keresztury, Gábor ^b  

^a BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^b CHEMICAL RESEARCH CENTER   (Hungary)

Author keywords

DFT Becke3P86 calculations; Force constants; Infrared and Raman spectra; Methylpyrazines; Normal coordinate analysis; Vibrational frequencies

Indexed keywords

PYRAZINE DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; CHEMICAL ANALYSIS; DENSITY FUNCTIONAL THEORY; FORCE; GEOMETRY; INFRARED SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY; VIBRATION;

EID: 2042505079     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.01.031     Document Type: Article

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