Detailed cross section calculations of atom-molecule energy transfer processes and dissociation for hydrogen, nitrogen and oxygen

F.Esposito, M.Capitelli 1)

Institute of Inorganic Methodologies and Plasmas of C.N.R. - Section of Bari, via Amendola 122/D, Bari (Italy)
1) Dipartimento di Chimica, Universita' di Bari, via Orabona 4, Bari (Italy)

State to state kinetic studies are nowadays of large interest in fields as plasma chemistry, plasma physics, laser chemistry, dynamics of expanding flows, aerospatial applications. Starting from this point, we have performed in the last five years large amount of quasiclassical calculations concerning atom-diatomic molecule collision processes [1-3], with the aim of obtaining a detailed database of cross sections as a function of initial and final rovibrational states or dissociation of the diatom involved and of atom-diatom relative translational energy. The results are in good agreement with available thermal data, and have successfully been used either in vibrational kinetic codes in which translational equilibrium is implicitly assumed [4] or not [5]. Computational aspects and problems are presented, with particular emphasis to the optimization of computational resources required.

References

[1] F. Esposito, M. Capitelli, Chem.Phys.Lett. 302 (1999) 49-54;
[2] F.Esposito, M.Capitelli, Atomic and Plasma-Material Interaction Data for Fusion, vol. 9, (2001) 65-73;
[3] F. Esposito, M. Capitelli, Chem.Phys.Lett. 364 (2002) 180-187;
[4] F. Esposito, M. Capitelli, C. Gorse, Chem.Phys. 257 (2000) 193-202
[5] D. Bruno, M. Capitelli, F.Esposito, S. Longo, P. Minelli, Chem. Phys. Lett. 360 (2002) 31-37