Nitrogen classical trajectory calculations

Koura K (1997) Monte Carlo direct simulation of rotational relaxation of diatomic molecules using classical trajectory calculations nitrogen shock wave. Phys Fluid 9 3543-3549... 

Only very recently it became feasible to carry out classical trajectory calculations of transport properties of nitrogen (Heck Dickinson 1994 Heck et al. 1994). In these calculations the nitrogen molecule has been treated as a rigid rotor, and the intermolec-ular pair potential was based on the anisotropic ab initio potential energy surface of van der Avoird et al. (1986). The details of these computations as well as the uncertainties of their results are described in the given ptq)ers and will not be repeated here. 

State-of-the-art classical dynamics calculations combined with ab initio methods are illustrated by a recent study of the bimolecular, atom-diatomic molecule reactions involving H, N, and O. These reactions are important in the oxidation of nitrogen and in the combustion of nitrogen-containing fuels. Global potential energy surfaces for the A, A", and A" HNO states have been formulated and used in a classical trajectory study of the reactions ... 

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