Competition between the H-abstraction and the X-abstraction pathways in the HX (X = Br, I) + C 2 H 5 reactions
The competition between the H-abstraction and X-abstraction pathways in the HX (X = Br, I) + C 2 H 5 reactions is investigated by quasi-classical trajectory simulations on new high-level full-dimensional spin–orbit-corrected potential energy surfaces.
Elmentve itt :
Szerzők: |
Yin Cangtao Czakó Gábor |
---|---|
Dokumentumtípus: | Cikk |
Megjelent: |
2023
|
Sorozat: | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
25 No. 30 |
Tárgyszavak: | |
doi: | 10.1039/D3CP02492J |
mtmt: | 34187109 |
Online Access: | http://publicatio.bibl.u-szeged.hu/31848 |
Hasonló tételek
-
Benchmarkab initiocharacterization of the abstraction and substitution pathways of the OH + CH4/C(2)H(6)reactions
Szerző: Gruber Balázs, et al.
Megjelent: (2020) -
Automated full-dimensional potential energy surface development and quasi-classical dynamics for the HI(X 1 Σ + ) + C 2 H 5 → I( 2 P 3/2 ) + C 2 H 6 reaction
Szerző: Yin Cangtao, et al.
Megjelent: (2022) -
High-level ab initio mapping of the multiple H-abstraction pathways of the OH + glycine reaction
Szerző: Gruber Balázs, et al.
Megjelent: (2023) -
Full-dimensional potential energy surface development and dynamics for the HBr + C2H5 → Br(2P3/2) + C2H6 reaction
Szerző: Yin Cangtao, et al.
Megjelent: (2022) -
Detailed benchmark ab initio mapping of the potential energy surfaces of the X + C2H6 [X = F, Cl, Br, I] reactions
Szerző: Papp Dóra, et al.
Megjelent: (2019)