Vibrational spectra of doubly charged bare naphthalene and neon-tagged naphthalene calculated using DFT within the harmonic approximation at the wB97XD/cc-pVTZ level. The respective energies of the five lowest conformers relative to the lowest energy conformer are stated. The frequency shifts between the different neon isomers and the bare ion are negligible. The three bands observed in the 0–60 cm−1 region are the bending and stretching vibrations involving the neon atom where we observe large shifts in frequencies among its isomers.
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