Intermediate neglect of differential overlap INDO calculations were used to study the structure of C CH . It was found that the CH group is mainly added to the C αC 70 2 2 I II Ε½ . C represents the first kind of carbon atom and so on or the C αC bond in C and I III III 70 a cyclopropane feature with
Theoretical study on the structures and electronic spectra of C120On (n=1,2)
β Scribed by WeiQuan Tian; AiMin Ren; JiKang Feng; JingFu Guo; ChiaChung Sun
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 449 KB
- Volume
- 79
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
Possible isomers of Buckminsterfullerene derivatives C O and C O 60 2 60 3 are studied with the semiempirical quantum mechanical INDO method. The C O 60 2 isomer of C symmetry, where the epoxy oxygen atoms are on the 6α6 bond of a s hexagon, is found most stable. The C O isomer of C symmetry with a
Intermediate neglect of differential overlap INDO method was used to Ε½ . study the structures and the electronic spectra of C M M s Li, Na, Be . The 60 12 Ε½ . calculations indicate that in the minimal energy configuration of C M M s Li, Na 60 12 the C cage still retains I symmetry and the 12 Li or N
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We investigate singly ordered phases of the charge density wave (CDW), spin density wave (SDW), and singlet superconductivity (SSC) for a pseudo one-dimensional proton and electron transfer (PET) system of the quinhydrone crystal by means of the two-band model. We perform band structure calculations
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