A Theoretical Study on the Electronic Structure and UV Spectrum of Footballene

Abstract

Abstract: The electronic structrue and UVspectrum of Footballene have been examined by the use of INDO/2 and INDO/CI methods. After geometry optimization, we get two different kinds of distance: R_5-6= 1.4507Å and R_6-6=1. 3979Å, and the corresponding bond orders are 1. 1356 and 1. 4385 respectively. SCFcalculation gets 120 bonding and 120 anbonding MO, which satisfy the structural rule suggested by us. The calculated spectrum.of footballenc just has only one transition which has oscillator strength different from zero. It is at 386. 0 nm and in good agreement with experimental UV spectrum.

Key words: Footballene, Configuration interaction, UV Spectrum

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Li Jun, Feng Ji-kang, Li Zhi-ru, Wang Zhi-zhong. A Theoretical Study on the Electronic Structure and UV Spectrum of Footballene[J]. Chem. J. Chinese Universities, 1991, 12(6): 787.

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A Theoretical Study on the Electronic Structure and UV Spectrum of Footballene

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