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Potential Energy Surface of the O( 1 D) + N 2 O → 2NO, O 2 + N 2 Reactions

1997; American Chemical Society; Volume: 101; Issue: 7 Linguagem: Inglês

10.1021/jp961847d

1520-5215

I. Last, Antonio Aguilar, R. Sayós, Miguel González, Miquel Gilibert,

Spectroscopy and Laser Applications

Using the Møller−Plesset method the ab initio N2O2 potential energy surface (PES) is calculated in order to study the exothermic singlet state reaction channels O(1D) + N2O → 2NO, O2(a 1Δg) + N2. According to the results of the calculation, the O(1D) + N2O → 2NO channel PES demonstrates the main energy release in the entrance valley. In this channel a wide interval of ∠O(1D)NN approach angles around the collinear configuration is easily accessible, but the minimum energy approach is not collinear. The O(1D) + N2O → O2(a 1Δg) + N2 channel is strongly noncollinear, as the minimum energy ∠O(1D)ON approach angle is close to 90°. The main energy release of this channel takes place in the exit valley. The results of the ab initio calculations have been used to construct an analytical model potential that describes roughly the main features of the N2O2 PES and can be used in the dynamical studies of both O(1D) + N2O reaction channels.