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Calculation of equilibrium configuration and force field of anthracene, pyrene, and coronene

✍ Scribed by V. I. Lutoshkin; V. F. Golovko; G. G. Dyadyusha; Yu. A. Kruglyak

Book ID: 112364033
Publisher: Springer
Year: 1974
Tongue: English
Weight: 250 KB
Volume: 7
Category: Article
ISSN: 0040-5760
DOI: 10.1007/bf00527162

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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