Matrix-isolation infrared spectra and ab initio calculations of naphthalene in the T 1 state

Abstract

Infrared spectra of naphthalene in the lowest triplet state T 1 were measured by matrix-isolation FTIR spectroscopy. From analyses of the difference between the spectra measured before, during, and after UV irradiation, 10 infrared bands have been assigned to the vibrational modes of the T 1 state for the normal species and four bands to those of the fully deuterated species. The optimized geometry and harmonic force constants of the T 1 state were obtained from an ab initio calculation at the CIS/6-31G* level. The calculated vibrational frequencies agree well with those in the observed matrix-isolation spectra.