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The infrared and Raman spectrum of trans-polyacetylene: A self-consistent-field study

✍ Scribed by A. Peluso; M. Seel; J. Ladik


Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
317 KB
Volume
53
Category
Article
ISSN
0038-1098

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The Raman spectrum of coronene was calculated using the scaled quantum mechanical force Ðeld approach, based on density functional calculations at the B3LYP/6-31G\* level. This procedure applied to benzene reproduces the position of the gas phase fundamentals with 7 cm-1 absolute mean deviation. Sem