Matrix-isolation infrared spectra and ab initio calculations of naphthalene in the T1 state
作者： Satoshi Kudoh , Masao Takayanagi , Munetaka Nakata
DOI: 10.1016/S0022-2860(98)00517-1
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摘要: Abstract Infrared spectra of naphthalene in the lowest triplet state T 1 were measured by matrix-isolation FTIR spectroscopy. From analyses difference between before, during, and after UV irradiation, 10 infrared bands have been assigned to vibrational modes for normal species four those fully deuterated species. The optimized geometry harmonic force constants obtained from an ab initio calculation at CIS/6-31G* level. calculated frequencies agree well with observed spectra.
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