Ab initio MO calculation on the energy b
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Jan Hrušák; Diethard K. Böhme; Thomas Weiske; Helmut Schwarz
📂
Article
📅
1992
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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