Ab initio electronic structure calculations on highly charged cations of the C60 cluster
β Scribed by Jerzy Cioslowski
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 391 KB
- Volume
- 138
- Category
- Article
- ISSN
- 0168-1176
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π SIMILAR VOLUMES
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 nu
An ab initio self-consistent-field (scF) algorithm taking into account all the features of the one-dimensional translational periodicity and the helical symmetry is presented. This algorithm includes the long-range correction to the Coulomb potential and is designed to calculate the band structure o