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Abinitiomolecular dynamics simulation on the formation process of He@C60synthesized by explosion

✍ Scribed by Jian-Ying Li, Li-Min Liu, Bo Jin, Hua Liang, Hai-Jun Yu…

Book ID
120923128
Publisher
Springer-Verlag
Year
2013
Tongue
English
Weight
475 KB
Volume
19
Category
Article
ISSN
1610-2940

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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
✍ Jan Hrušák; Diethard K. Böhme; Thomas Weiske; Helmut Schwarz 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 331 KB

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 computation