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Experimental and computer simulation study of the vibrational spectra of vermiculite

✍ Scribed by Arab, Mehdi; Bougeard, Daniel; Smirnov, Konstantin S.

Book ID
121420883
Publisher
Royal Society of Chemistry
Year
2002
Tongue
English
Weight
235 KB
Volume
4
Category
Article
ISSN
1463-9076

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The comparative studies of the infrared and Raman spectra of fluoranthene and 3-nitrofluoranthene (3-NF) were made via both FT-IR and density functional theory calculation with a triple f Gaussian basis set (B3LYP/6-311 + G(d,p)). The scaled theoretical vibrational frequencies show good agreement to