THE GAS-PHASE INFRARED-SPECTRA OF ANTHRACENE-H(10) AND ANTHRACENE-D(10)

The IR spectra of anthracene-h(10) and -d(10) have been recorded for t he first time in the gas phase from 450 to 3200 cm(-1) with a resoluti on of 0.2 cm(-1), using a multipass cell heated to 100 degrees C. For the assignment of vibrational bands we have evaluated the theoretical spectrum using density functional theory (DFT) and scaled self consist ent held force fields. We found that both methods reproduce the sequen ce of the experimental frequencies to a good accuracy, allowing in mos t cases consistent and unambiguous assignments. The relative intensiti es of C14H10 and C14D10 have also been measured and compared to theory . (C) 1997 American Institute of Physics.