We have expanded the parameterization of the MINDO/3 quantum chemical method for consideration of compounds containing magnesium atoms. Within the supermolecular approximation, we consider the reactions of dissociative chemisorption of H2 and CH4 molecules on a dehydroxylated MgO surface.
|Number of pages||6|
|Journal||Kinetics and Catalysis|
|Issue number||3 pt 1|
|Publication status||Published - 1990 Nov 1|
ASJC Scopus subject areas
- Modelling and Simulation
- Computer Science Applications