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Infrared and Raman spectra of binuclear aromatic molecules: a density functional theory study

✍ Scribed by Fabrizia Negri; Giorgio Orlandi

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
325 KB
Volume
29
Category
Article
ISSN
0377-0486

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✦ Synopsis

The vibrational force Ðelds of trans-stilbene, cis-stilbene, trans-4,4º-diÑuorostilbene and trans-azobenzene were computed by employing gradient corrected density functional theory. Raman intensities were evaluated by numerical second di †erentiation 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.

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