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Infrared and Raman spectra of binuclear aromatic molecules: a density functional theory study
Author(s) -
Negri Fabrizia,
Orlandi Giorgio
Publication year - 1998
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/(sici)1097-4555(199806)29:6<501::aid-jrs270>3.0.co;2-n
Subject(s) - raman spectroscopy , density functional theory , infrared , chemistry , wavenumber , molecule , azobenzene , spectral line , molecular physics , computational chemistry , infrared spectroscopy , analytical chemistry (journal) , optics , physics , organic chemistry , quantum mechanics
The vibrational force fields of trans ‐stilbene, cis ‐stilbene, trans ‐4,4′‐difluorostilbene and trans ‐azobenzene were computed by employing gradient corrected density functional theory. Raman intensities were evaluated by numerical second differentiation of energy gradients and used together with computed infrared intensities to assist the assignment of observed fundamentals. Comparison between the observed and computed spectra showed satisfactory agreement for both wavenumbers and intensities. © 1998 John Wiley & Sons, Ltd.