OF24 Semi-empirical Rate Constants for Complex Chemical Kinetics: First-Principles Assessment and Rational Refinement

Tuesday, June 7, 2011: 11:40 AM
Ambassador Ballroom 3 (Detroit Marriott Hotel at the Renaissance Center )
Matteo Maestri, Dipartimento di Energia, Politecnico di Milano, Milano, Italy and Karsten Reuter, Chemistry Department, Technische Universität München, Garching, Germany
Based on a systematic first-principles analysis, we propose a modified parameterization of the UBI-QEP semi-empirical method able to reproduce DFT prediction within +-10% error. Such semi-empirical estimates for the barriers can provide most useful insight into complex reaction networks, where an exhaustive first-principles treatment is prohibitive.

Extended Abstracts:

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