OD58 Accurate Energies and Barriers for Hydrocarbon Reactions in Zeolites

Thursday, June 9, 2011: 11:40 AM
Ambassador Ballroom 1 (Detroit Marriott Hotel at the Renaissance Center )
Torsten Kerber, Department of Chemistry, Humboldt University Berlin, Berlin, Germany and Joachim Sauer, Institut für Chemie, Humboldt-Universität zu Berlin, 10099 Berlin, Germany
We present a method that has been successfully used to calculate accurate barriers for reactions of hydrocarbons in zeolites within chemical accuracy compared to experimental data. The method is used explore the potential energy surface of the system C4H8 + H-Ferrierite.

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