Collect. Czech. Chem. Commun. 1998, 63, 1329-1342

The Diatomics-in-Molecules Method as a Means for Predicting Potential-Energy-Surface Topolology.A Case Study for the Reaction of C+ with O2

Rudolf Polák

J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republik, 182 23 Prague 8, Czech Republic


Energy correlation diagrams constructed by means of a Diatomics-in-molecules model, based on the minimum basis of atomic states, indicate some unexpected features of the potential energy surfaces governing the C+ + O2 reaction. Confirmation of the early down-hill character of doublet surfaces and the presence of potential wells in C2v configurations could rise new aspects of the dynamics and mechanism of the reaction, because it is believed that entrance channel effects are very important in this reaction.

Keywords: Diatomics-in-molecules method; Valence bond structures; Doublet and quartet states of (CO2)+; Energy correlation diagrams; Topology of potential energy surfaces; Ab initio calculations.