Jump to main content
Jump to site search

Issue 6, 2020
Previous Article Next Article

Dynamics study on the non-adiabatic Na(3p) + HD → NaH/NaD + D/H reaction: insertion–abstraction mechanism

Author affiliations

Abstract

Time-dependent wave packet calculations are carried out for two reaction channels of the non-adiabatic Na(3p) + HD → NaH/NaD + D/H reaction. The potential well on the excited state potential energy surface makes the reaction preferable to proceed through the insertion reaction path. The dominance of the NaD + H reaction channel and product rotational state distributions are found to be in agreement with the characteristics of typical adiabatic insertion reactions. However, significant forward scattering peaks in the differential cross sections (DCS) are found to be inconsistent with the forward-backward symmetric scattering characteristic of typical adiabatic insertion reactions, which indicate that the Na(3p) + HD reaction is dominated by a direct reaction mechanism. The comparison between adiabatic and non-adiabatic calculated DCSs reveals that the non-adiabatic couplings in the reaction could reduce the lifetime of the intermediate complex. Finally, the insertion–abstraction mechanism is put forward for the non-adiabatic Na(3p) + HD reaction.

Graphical abstract: Dynamics study on the non-adiabatic Na(3p) + HD → NaH/NaD + D/H reaction: insertion–abstraction mechanism

Back to tab navigation

Article information


Submitted
06 Nov 2019
Accepted
13 Jan 2020
First published
14 Jan 2020

Phys. Chem. Chem. Phys., 2020,22, 3633-3642
Article type
Paper

Dynamics study on the non-adiabatic Na(3p) + HD → NaH/NaD + D/H reaction: insertion–abstraction mechanism

B. Buren, Z. Yang and M. Chen, Phys. Chem. Chem. Phys., 2020, 22, 3633
DOI: 10.1039/C9CP06026J

Social activity

Search articles by author

Spotlight

Advertisements