C₂₀ and nitrogen-substituted fullerenes: anharmonic IR and UV-vis spectra for astrophysical environments

Theoretical infrared (IR) and electronic absorption spectra of the C₂₀ fullerene and its nitrogen-substituted heterofullerenes in gas and water solvent are studied and discussed in terms of astronomical observations. The replacement of a carbon atom by nitrogen results in two stable heterofullerenes, which is confirmed by their HOMO to LUMO energy gap. The ionization potential and electron affinity of these molecules are reported. Theoretical calculations performed at the B3LYP/6-311++G(d,p) level of density functional theory (DFT). The effect of water solvent is studied using the integral equation formalism polarized continuum model (IEFPCM) at the same level of theory. Effects of substitution on the electronic and absorption spectra of these molecules are studied. The results of the C₂₀ fullerene and its heterofullerenes show spectra with peaks at 6.2, 6.67, 7.0, 7.7, 8.5, 11.3, and 12.8 μm, which have corresponding features in observed spectra of the planetary nebulae Tc1 and NGC 7027, and the reflection nebulae NGC 2023 and NGC 7023. The electronic absorption spectra of these molecules are also calculated by time-dependent DFT (TD-DFT) and discussed in relation to the ultraviolet bump feature at 217 nm in the interstellar extinction curve. We estimate the transition wavelength, oscillator strength, and symmetry using the AOMix program.