Geometries, electronic states, and spectroscopic properties of nitrogen-doped fullerene fragment C10N2(II) and its ions

The DFT(B3LYP)/6-31G(d)//CCSD(T)/6-31G(d) method is used to investigate the low-lying electronic states of C10N2(II) and its ions. Mulliken populations, leading configurations, bond orders, and compositions of molecular orbitals are employed to explore the nature of bonding in the electronic states of C10N2(II) and its ions. Electron affinity, ionization energy, binding energy of C10N2(II), and anion photoelectron spectra of C10N2(II)− are also estimated at the CCSD(T)/6-31G(d) level. On the other hand, the similarities and differences between C10N2(I) and C10N2(II) are compared and discussed.