Open AccessTheoretical modeling of catalytic processes: Hydrocarbon oxidation and cracking. Final report
Author(s) -
Anthony K. Rappé
Publication year - 1996
Language(s) - English
Resource type - Reports
DOI - 10.2172/378799
Subject(s) - energetics , hydrocarbon , cracking , ab initio , fluid catalytic cracking , charge (physics) , variety (cybernetics) , chemistry , statistical physics , computational chemistry , computer science , physics , thermodynamics , organic chemistry , quantum mechanics , artificial intelligence
During the past year the authors have implemented and have begun validating a new procedure for obtaining partial charge distributions for use in molecular mechanics as well as for use in other methodologies that require a rapid charge estimation procedure. The new procedure is called QEq2. In addition, they have formulated a way of estimating resonance energies within molecular mechanics. This will permit screening transition state energetics as well as transition state structures for reactions involving eolites and hydrocarbon oxidation. Finally, during the past year, in collaboration with others they have begun an assessment of which of a variety of ab initio electronic structure methods can reproduce the known energetics of the reactions between hydrocarbons and metal oxo complexes. The major developments in the past year are summarized