Product State-Resolved Reactive Scattering Studies of the H + Cl2 (v0 = 1-3, j0 = 0) â HCl + Cl Reaction by the Time-Dependent Wave Packet Method.
J Phys Chem A
; 128(15): 2997-3006, 2024 Apr 18.
Article
en En
| MEDLINE
| ID: mdl-38593417
ABSTRACT
The typical hydrogen atom plus halogen molecule reaction H + Cl2 â HCl + Cl has implications across many fields. In this paper, product state-resolved quantum dynamics calculations for the vibrationally excited reaction H + Cl2 (v0 = 1-3, j0 = 0) â HCl + Cl were conducted using the time-dependent wave packet method on a newly developed accurate potential energy surface. Numerical results indicate that the initial vibrational excitation of Cl2 does enhance the reactivity for this early barrier reaction, although less than the enhancement of the translational energy. The calculated product vibrational state-resolved integral cross sections and rate constants reveal that the product vibrational state distribution and the initial vibrational state of Cl2 are highly correlated. The thermal rate constant in the temperature range from 100 to 1000 K was given and is found to be in reasonable agreement with the experimental measurements.
Texto completo:
1
Colección:
01-internacional
Banco de datos:
MEDLINE
Idioma:
En
Revista:
J Phys Chem A
Asunto de la revista:
QUIMICA
Año:
2024
Tipo del documento:
Article
País de afiliación:
China