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Investigation into the Polarized Raman Spectra of Benzene,
Benzene-d6 and Hexafluorobenzene


EMSL Project ID
3524

Abstract

It is becoming increasingly common for quantum chemistry programs to
compute Raman activities using DFT or correlated electronic structure
methods. Surprisingly the quality of these predicted Raman intensities
have not been well described. We will investigate these predictions by
comparing computed to measured relative Raman intensities for the two
totally symmetric stretching modes for C6H6, C6D6, and C6F6. These
molecules should provide spectra that can be assigned without ambiguity.
They will also allow some investigation of anharmonic effects since the
relatively large amplitude of vibrational motion of H will make the CH
stretch in benzene more anharmonic than the CF stretch in hexafluoro
benzene and the CD stretch in d-6 benzene. The predictions of various DFT
methods, as well as Hartree-Fock and MP2 electronic structure methods will
be compared to the experimental spectra.

Project Details

Project type
Exploratory Research
Start Date
2003-05-19
End Date
2006-02-07
Status
Closed

Team

Principal Investigator

Stephen Williams
Institution
Appalachian State University

Related Publications

Williams SD, TJ Johnson, T Gibbons, and CL Kitchens. 2007. "Relative Raman Intensities in C6H6, C6D6, and C6F6: A Comparison of Different Computational Methods." Theoretical Chemistry Accounts 117(2):283-290.