Full dimensional quantum dynamics study of isotope effects for the H 2 +NH 2 /ND 2 /NHD and H 2 /D 2 /HD+NH 2 reactions - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2021

Full dimensional quantum dynamics study of isotope effects for the H 2 +NH 2 /ND 2 /NHD and H 2 /D 2 /HD+NH 2 reactions

Résumé

A full-dimensional quantum dynamical study for the bimolecular reactions of hydrogen molecules with amino radicals for different isotopologues is reported. The nonreactive amino radical is described by two Radau vectors that are very close to the valence bond coordinates. Potential-optimized discrete variable representation basis is used for the vibrational coordinates of the amino radical. Starting from the reaction H2 + NH2, we study the isotope effects for the two reagents separately, i.e., H2 + NH2/ND2/NHD and H2/D2/HD + NH2. The effects of different vibrational mode excitations of the reagents on the reactivities are studied. Physical explanations about the isotope effects are also provided thoroughly including the influence of vibrational energy differences between the different isotopologues and the impact of the tunneling effect
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Dates et versions

hal-03064558 , version 1 (18-02-2021)

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Zhang Donghui, Xiaoren Zhang, Zhaojun Zhang, Fabien Gatti, Dong Zhang. Full dimensional quantum dynamics study of isotope effects for the H 2 +NH 2 /ND 2 /NHD and H 2 /D 2 /HD+NH 2 reactions. Journal of Chemical Physics, 2021, 154 (7), pp.074301. ⟨10.1063/5.0040002⟩. ⟨hal-03064558⟩
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