Many-particle effects in the calculation of ionization potentials and electron affinity of the C60 molecule
✍ Scribed by Michael C. Böhn; Joachim Schulte; Sabine Philipp
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 564 KB
- Volume
- 226
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
In this paper, we discuss the validity of our earlier derivation of a theory of molecular electron aftinities and ionization potentials\_ We show how one can improve upon our original derivation, which was not entirely consistent. by iteratively calculating both the ion and neutral molecule wavefun
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
The vertical ionization potentials of nine small molecules were computed by the deMon density functional program and different versions of the transition-state method and the results were compared with earlier calculations and with experiment. The average absolute deviation of the 38 computed ioniza