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Accurate three-dimensional quantum scattering calculations for Ne + H+2 → NeH+ + H

✍ Scribed by Joel D. Kress

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
627 KB
Volume
179
Category
Article
ISSN
0009-2614

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✦ Synopsis

Accurate 3D coupled channel calculations are presented for the reaction Net Hz +NeH* t H computed with the diatomicsin-molecules potential of Hayes and co-workers. Reaction probabilities for total angular momentum J=O and total energies up to I. 1 eV are reported. The hyperspherical formulation of Pack and Parker is used, and the adiabatic basis functions are generated using the discrete variable representation (DVR). The total reaction probabilities show much structure as a function of total energy, structure that is indicative of quantum dynamical resonances. The trend in the results agrees with that observed experimentally: vibrational energy is more effective than an equivalent amount of translational energy for promoting the reaction.

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