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 C(10)N(2)(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 C(10)N(2)(II) and its ions. Electron affinity, ionization energy, binding energy of C(10)N(2)(II), and anion photoelectron spectra of C(10)N(2)(II)(-) are also estimated at the CCSD(T)/6-31G(d) level. On the other hand, the similarities and differences between C(10)N(2)(I) and C(10)N(2)(II) are compared and discussed.
Zhu
Xiaolei
X
College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing 210009, PR China. xlzhu@njut.edu.cn
D000838:Anions; D002412:Cations; D004583:Electrons; D037741:Fullerenes / Q000737:chemistry*; D008956:Models, Chemical; D008968:Molecular Conformation; D009584:Nitrogen / Q000737:chemistry*; D013057:Spectrum Analysis; D013816:Thermodynamics
D000838:Anions; D002412:Cations; D037741:Fullerenes; D009584:Nitrogen