Oxygen atom, potential energy surface

These results clearly show that the potential energy surface can contain a series of minima. The fact that selectivity in re-attack by the F ions can be observed indicates that the differences between the energy barriers for the secondary reactions control the distribution of the final products. The multistep character of these processes is further illustrated by the reactions observed when enolate anions are used as reactant ions. The ambident enolate anions may react with methyl pentafluorophenyl ether at the carbon or the oxygen site. If they react with the carbon site at the fluorine-bearing carbon atoms, then the molecule in the F ion/molecule complex formed contains relatively acidic hydrogen atoms so that proton transfer to the displaced F ion may occur. An example is given in (47) where the enolate anion, generated by HF loss, is not observed. An intramolecular nucleophilic aromatic substitution occurs instead and leads to a second F ion/ molecule complex. The F" ion in this complex then re-attacks the substituted benzofuran molecule formed, either by proton transfer or SN2 substitution. 

Before a detailed presentation of the ab initio dynamics simulations, first the fundamental difference between atomic and molecular adsorption on the one hand and dissociative adsorption on the other hand has to be addressed. Then I will briefly discuss the question whether quantum or classical methods are appropriate for the simulation of the adsorption dynamics. This section will be followed by a short introduction into the determination of potential energy surfaces from first principles and their continuous representation by some analytical or numerical interpolation schemes. Then the dissociative adsorption and associative desorption of hydrogen at metal and semiconductor surfaces and the molecular trapping of oxygen on platinum will be discussed in some detail. 

A general overview of the different potential energy surfaces relevant to the reactions involving an oxygen atom and the hydrogen molecule has been sketched in the work of Durand and Chapuisat [51]. 

The zeolite framework is constituted of the assembly of Si04 tetrahedra which link together by sharing an oxygen atom. The potential energy surface of the zeolite Si-O-Si angle is rather flat, which explains the large variety of accessible structure that can be accommodated by zeohtes. ... 

M. C. Lin, Dynamics of Oxygen Atom Reactions , Advances in Chemical Physics Potential Energy Surfaces, Ed. K. P. Lawley (John Wiley Sons, Ltd., Chichester, Great Britain, 1980) pp. 113-167. 

---