The electronic states and the bond lengths of the truncated icosahedral C,, molecule have been calculated by the Htickel and Coulson-Golebiewski self-consistent Htickel methods. C,, has a stable closed shell with a rather big energy gap ( = 0.847 p) between the HOMO and the LUMO. We have obtained tw
The electronic states of icosahedral molecules
β Scribed by L. L. Boyle
- Publisher
- John Wiley and Sons
- Year
- 1972
- Tongue
- English
- Weight
- 273 KB
- Volume
- 6
- Category
- Article
- ISSN
- 0020-7608
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β¦ Synopsis
Abstract
After a brief discussion of progress in the theory of icosahedral molecules, the terms arising from simple electronic configurations are deduced from tables of symmetrized powers of representations previously published by the author.
π SIMILAR VOLUMES
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
A rule originaliy due to Wakh for predicting the shapes of electronicany excited moleeuks can afsc be derived from structure theory based on the second-order him-Teller effect. The fast excited state of a moIecuIc containing n electrons should belong co the same point grcup as the ground state of a
In this article, a new method was proposed to solve the Huckel Hamiltonian of any fullerene with a certain point group as its symmetry. This method was applied to Ε½ 2 . calculate the energy levels of icosahedral fullerenes C I , n s 60 h , 25 G h ) 0 , C . I , n s 20 h , 39 G h ) 0 , and C I, n s 2