✦ LIBER ✦
Ab initio MO calculation on the energy barrier for the penetration of a benzene ring by a helium atom. Model studies for the formation of endohedral He@C60+ complexes by high-energy bimolecular reactions
✍ Scribed by Jan Hrušák; Diethard K. Böhme; Thomas Weiske; Helmut Schwarz
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 331 KB
- Volume
- 193
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Ab initio MO calculations are reported for the C,, -symmetric penetration of C6H6 and C6 H6+' by a helium atom. At the highest level of theory (MP2/6-31G"//MP2/3-21G') barriers of 10.7 and 9.4 eV are obtained. The calculated binding energy of a helium atom to benzene is negligible. These computational results are in agreement with recent experiments on the successful formation of endohedral He@C&' complexes and may contribute to the understanding of the penetration mechanism of fullerenes in high-energy bimolecular reactions in the gas phase.