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Hybrid and gradient-corrected density functional theory computations of the cubane infrared and raman spectra

✍ Scribed by Branko S. Jursic


Book ID
114142189
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
336 KB
Volume
394
Category
Article
ISSN
0166-1280

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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