The dynamics of the reaction OH+D2->HOD+D was investigated in a crossed molecular beam experiment at the collision energy of 6.3 kcal/mol. The results are compared with the preditions of two different potential energy surfaces within quantum mechanical scattering calculations based on the rotating bond approximation. It is concluded that a new surface obtained from high quality electronic structure calculations, represents a significant improvement with respect to the previous Walch-Dunning-Schatz-Elgersma potential energy surface.
THE DYNAMICS OF THE REACTION OH + D2 -> HOD + D: CROSSED BEAM EXPERIMENTS AND QUANTUM MECHANICAL SCATTERING CALCULATIONS ON AB INITIO POTENTIAL ENERGY SURFACES
BALUCANI, Nadia;CASAVECCHIA, Piergiorgio;VOLPI, GIAN GUALBERTO;
1996
Abstract
The dynamics of the reaction OH+D2->HOD+D was investigated in a crossed molecular beam experiment at the collision energy of 6.3 kcal/mol. The results are compared with the preditions of two different potential energy surfaces within quantum mechanical scattering calculations based on the rotating bond approximation. It is concluded that a new surface obtained from high quality electronic structure calculations, represents a significant improvement with respect to the previous Walch-Dunning-Schatz-Elgersma potential energy surface.File in questo prodotto:
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