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Density-Functional-Theory Studies of the Infrared Spectra of Titanium Carbide Nanocrystals

✍ Scribed by Patzschke, Michael; Sundholm, Dage


Book ID
127204990
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
236 KB
Volume
109
Category
Article
ISSN
0022-3654

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The vibrational force Ðelds of trans-stilbene, cis-stilbene, trans-4,4ΒΊ-diΓ‘uorostilbene 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 comput