Non-adiabatic quantum dynamical studies of Na(3p)+HD(ν=1, j=0)→NaH/NaD+D/H reaction

doi:10.1088/1674-1056/28/6/063401

Abstract

Non-adiabatic dynamical calculations are carried out for the Na(3p)+HD(ν=1, j=0)→NaH/NaD+D/H reaction on the diabatic potential energy surfaces of Wang et al. (Sci. Rep. 2018, 8, 17960) by using the time-dependent wave packet method. The state-to-state integral cross sections and differential cross sections of two reaction channels (NaH/NaD+D/H) are calculated for collision energy up to 0.4 eV. The cross section branching ratio indicates that the dominant reaction channel changes from NaD+H to NaH+D when the collision energy is larger than 0.227 eV. The products from two reaction channels both prefer to form in vibrationally cold but rotationally hot states, and they both tend to forward scattering.

Keywords: time-dependent wave packet method non-adiabatic reaction integral cross section differential cross section

Received: 21 March 2019
Revised: 03 April 2019
Accepted manuscript online:

PACS:

34.50.Lf

(Chemical reactions)

Fund:

Project supported by the National Natural Science Foundation of China (Grant No. 11774043).

Corresponding Authors: Mao-Du Chen
E-mail: mdchen@dlut.edu.cn

Cite this article:

Yue-Pei Wen(温月佩), Bayaer Buren(布仁巴雅尔), Mao-Du Chen(陈茂笃) Non-adiabatic quantum dynamical studies of Na(3p)+HD(ν=1, j=0)→NaH/NaD+D/H reaction 2019 Chin. Phys. B 28 063401

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Non-adiabatic quantum dynamical studies of Na(3p)+HD(ν=1, j=0)→NaH/NaD+D/H reaction

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