Benzene Vibrational Exciton Spectrum

Abstract

A critical discussion of the infrared polarization assignments of Zwerdling and Halford, in view of the now accepted benzene crystal structure, leads to acceptance of their results, though with somewhat reduced credibility. The controversial 707‐cm−1 absorption is assigned as the B2 interchange component (b axis polarized) of the a2u fundamental (674‐cm−1 gas‐phase) exciton band. The resulting, unusually large, static and dynamic exciton interaction terms are tabulated. Recent calculations based on atom—atom interactions are in reasonable agreement with the above results.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/71308/2/JCPSA6-47-9-3227-1.pd