Benchmarking Chemical reactivity

'Exact' quantum mechanical calculations of prototypical chemical reactions are crucial in the development of the molecular dynamics. The direct comparison with the output of molecular beams and kinetic measurements permit to test the accuracy of the description of the inter-atomic interaction of quantum chemistry methods1,2 and to deeply investigate the microscopic reactive mechanisms of different classes of reactions3. They can also be used for test the accuracy and the field of application of approximations4, models and general laws of chemical reactivity5,6 useful for study more complex chemical systems. In the last years, the enormous computational advances given by big parallel supercomputers have permitted to create large quantum mechanical database permitting, at least in principle, an accurate microscopic state-to-state kinetic description of the complex chemical networks of some applied system of interest in plasma chemistry, in astrophysics and in cosmology7. Examples will be given in the conference where further possible development of this research field will be discussed. References 1 D. De Fazio, S. Cavalli and V. Aquilanti; J. Phys. Chem. A 120, 5288 (2016). 2 D. De Fazio, J.M. Lucas, V. Aquilanti and S. Cavalli: Phys. Chem. Chem. Phys. 13, 8571 (2011). 3 D. Sokolovsky, E. Akhmatskaya, C. Echeverria-Arrondo and D. De Fazio; Phys. Chem. Chem. Phys. 17, 18577 (2015). 4 F. Esposito, M.R. Coppola and D. De Fazio; J. Phys. Chem. A 119, 12615 (2015). 5 S. Cavalli, V. Aquilanti, K.C. Mundim and D. De Fazio; J. Phys. Chem. A 118, 6632 (2014). 6 V. Aquilanti, K.C. Mundim, V. Aquilanti and D. De Fazio; Chem. Phys. 398, 186 (2012). 7 D. De Fazio; Phys. Chem. Chem. Phys. 16, 1162 (2014).