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Ab initio MO calculations on the electronic and geometric structure of fullerene dications, C2+60, and the double-ionization energy of C60

✍ Scribed by Jan Hrušák; Helmut Schwarz

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
365 KB
Volume
205
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio SCF calculations have been performed to determine the equilibrium geometry of the doubly charged firllerene, Cg .

A significant Jahn-Teller distortion is found to be operative. The adiabatic double-ionization energy for the process C&I,) +Cg (DM) is calculated to be IE,,= 18.9 eV, this number is in pleasing agreement with the recently determined energy of 19.0 eV. Our calculated vertical double-ionization energy of I&= 19.6 compares well with the result of a photon ionization experiment, 19.5 eV

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