The results of ab-initio calculations are reported for (1) small transition metal clusters and (2) potential energy surfaces for chemical reactions important in hydrogen combustion and high temperature air chemistry

Walch, Stephen P.

English

The calculation of potential energy surfaces for chemical reactions was the focus of investigation. Two groups of reactions were considered: the subset of reactions important in H2 combustion, and high temperature air chemistry reactions (O + N yields NO + N and N + O2 yields NO + O)

Theoretical research program to study transition metal trimers and embedded clusters

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