Electronic structures of the icosahedral C&H,,, hydrocarbon and its perfhroro analog, C6nF6,,, are examined at the HF/4-31G and HF/6-3 lG\*\* levels. The calculated C-C bond lengths are as large as 1.57 A in C63Hb0 and 1.63 A in CbDF60. The bond lengthening is attributed to the H-H and F-F steric in
Investigation of the Electronic Structure of C 60 F 24
β Scribed by Bulusheva, L. G.; Okotrub, A. V.; Yudanov, N. F.
- Book ID
- 127054197
- Publisher
- American Chemical Society
- Year
- 1997
- Tongue
- English
- Weight
- 308 KB
- Volume
- 101
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
The electronic structure and spectroscopy of C~-o is examined using the intermediate neglect of differential overlap (INDO) model. The ground state of the ion distorts from Ih symmetry to either Dsd, D3d or D2h symmetry. The present study reveals that the Dsd structure is the equilibrium structure w
The electronic structure of Ca@Cso in the gas phase was probed by ultraviolet photoelectron spectroscopy (UPS) ofCa@CG. The electron affinity of Ca@C, was found to be 3.0 eV. The spectrum suggests that Ca donates its two 4s electrons to the Cm t,. LUMO. Ab initio self-consistent field Hartree-Fock c