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Raman spectrum of coronene: a scaled quantum mechanical force field study

✍ Scribed by Ulrich Fleischer; Peter Pulay

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
272 KB
Volume
29
Category
Article
ISSN
0377-0486

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✦ Synopsis

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. Semiquantitative agreement is obtained for the gas phase infrared and Raman intensities and depolarization ratios. The simulated infrared spectrum of coronene agrees very well with the gas phase data of Joblin et al. We compare the calculated Raman spectrum with solid state data and propose some modiÐcations in the assignment of the fundamentals. The solid state infrared band near 960 cm-1 is not a fundamental.

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