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Citation: Xu Zhi-Jin, Yan Ji-Min. Investigation on the Reaction Barriers of He+C₆₀↔(He@C₆₀)[J]. Acta Physico-Chimica Sinica, ;1995, 11(04): 346-350. doi: 10.3866/PKU.WHXB19950412 shu

Investigation on the Reaction Barriers of He+C₆₀↔(He@C₆₀)

Xu Zhi-Jin ,
Yan Ji-Min

1.
Institute of Chemistry,Academia Sinica,Beijing 100080

Received Date: 9 February 1994
Available Online: 15 April 1995

The reaction barriers of (He+C60(He＠60)) have been calculated by the quantum-chemical method EHMO/ASED in the following four paths: (1) penetrate through the penta n on the C60 cage; (2) penetrate through the hexa n on the C60 cage,(3) penetrate through the short bond; (4) penetrate through the long bond. Corresponding to each path, there are two choices: (a) while He penetrate C60 cage, the distances of the C’s which are the most adjacent to He are changed with a planar extension and a concerned window is formed; (b) while He penetrate C60 cage, the distances of the C’s which are the most adjacent to He are changed with a spherical extension and a concerned window is formed. The results are given in Figs. 1-2 and Tables 1-2. It is shown that the reaction through path(4) with choice (a) has the least reaction barrier, being optimum. At that case, a window of 9-membered ring is formed. Because the window extension of C6H6 is more free than that of C60, the barrier of He penetrating through C6H6 will be lower than that of He penetrating through C60.
- C₆₀;(He@C₆₀),
- Mechanism of reaction He+C₆₀,
- Penetration barrier of ₆₀
  ,
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Investigation on the Reaction Barriers of He+C₆₀↔(He@C₆₀)