Full-dimensional quantum dynamics study of isotope effects for the H <subscript>2</subscript> + NH <subscript>2</subscript> /ND <subscript>2</subscript> /NHD and H <subscript>2</subscript> /D <subscript>2</subscript> /HD + NH <subscript>2</subscript> reactions.
In: The Journal of chemical physics, Jg. 154 (2021-02-21), Heft 7, S. 074301
Online
academicJournal
Zugriff:
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 H 2 + NH 2 , we study the isotope effects for the two reagents separately, i.e., H 2 + NH 2 /ND 2 /NHD and H 2 /D 2 /HD + NH 2 . 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.
| Titel: |
Full-dimensional quantum dynamics study of isotope effects for the H <subscript>2</subscript> + NH <subscript>2</subscript> /ND <subscript>2</subscript> /NHD and H <subscript>2</subscript> /D <subscript>2</subscript> /HD + NH <subscript>2</subscript> reactions.
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| Autor/in / Beteiligte Person: | Zhang, X ; Zhang, Z ; Gatti, F ; Zhang, DH |
| Link: | |
| Zeitschrift: | The Journal of chemical physics, Jg. 154 (2021-02-21), Heft 7, S. 074301 |
| Veröffentlichung: | New York, NY : American Institute of Physics ; <i>Original Publication</i>: Lancaster, Pa., American Institute of Physics., 2021 |
| Medientyp: | academicJournal |
| ISSN: | 1089-7690 (electronic) |
| DOI: | 10.1063/5.0040002 |
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