C sub 60 and its ions: Electronic structure, ionization potentials, and excitation energies

• Published in: Journal of physical chemistry (1952) Vol. 95:23
• Main Authors: Chang, A.H.H., Ermler, W.C., Pitzer, R.M.
• Format: Journal Article
• Language: English
• Published: United States 14-11-1991
• Subjects: 400201 - Chemical & Physicochemical Properties; AFFINITY; ANIONS; CARBON; CATIONS; CHARGE STATE; CHARGED PARTICLES; ELECTRONIC STRUCTURE; ELEMENTS; ENERGY LEVELS; EXCITED STATES; FULLERENES; GROUND STATES; HARTREE-FOCK METHOD; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; IONIZATION POTENTIAL; IONS; MATHEMATICAL MODELS; NONMETALS; SELF-CONSISTENT FIELD
• ISSN: 0022-3654; 1541-5740
• DOI: 10.1021/j100176a047

Ab initio restricted Hartree-Fock calculations were performed on the ground states and excited states of C{sub 60}, C{sub 60}{sup +}, C{sub 60}{sup {minus}}, C{sub 60}{sup 2{minus}}, and C{sub 60}{sup 3{minus}}. Icosahedral symmetry was used throughout the calculations. The photoelectron spectrum of C{sub 60} was computed by the {Delta}SCF method. Electron affinities and excitation energies were obtained. C{sub 60}{sup {minus}} was computed to be more stable than C{sub 60}. C{sub 60}{sup 2{minus}} was estimated to be more stable than C{sub 60} while C{sub 60}{sup 3{minus}} was estimated to be higher in energy than C{sub 60}.