The paper discusses an extension of the time-dependent quantum–classical technique to the calculation of the OH + H2 diatom–diatom collision properties in order to compute rate coefficients and probabilities of reactive and inelastic processes. Particular emphasis is given to the discussion of the effect of the long range tail of the potential energy surface on the calculation of probabilities and rate coefficients. © 2021 Elsevier B.V.
A quantum–classical study of the effect of the long range tail of the potential on reactive and inelastic OH + H2 dynamics
Coletti C.
2021-01-01
Abstract
The paper discusses an extension of the time-dependent quantum–classical technique to the calculation of the OH + H2 diatom–diatom collision properties in order to compute rate coefficients and probabilities of reactive and inelastic processes. Particular emphasis is given to the discussion of the effect of the long range tail of the potential energy surface on the calculation of probabilities and rate coefficients. © 2021 Elsevier B.V.File in questo prodotto:
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