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

by Fleischer, U.; Pulay, P.

The Raman spectrum of coronene was calculated using the scaled quantum mechanical force field 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 modifications in the assignment of the fundamentals. The solid state infrared band near 960 cm(-1) is not a fundamental.

Journal
Journal of Raman Spectroscopy
Volume
29
Issue
6
Year
1998
Start Page
473-481
URL
https://dx.doi.org/10.1002/(sici)1097-4555(199806)29:6<473::aid-jrs267>3.0.co;2-u
ISBN/ISSN
1097-4555; 0377-0486
DOI
10.1002/(sici)1097-4555(199806)29:6<473::aid-jrs267>3.0.co;2-u