Non-adiabatic Couplings Induced Complex-Forming Mechanism in H+MgH^+\rightarrowMg^++H_2 Reaction

Bayaer Buren; Ye Mao; Zijiang Yang; Maodu Chen

doi:10.1063/1674-0068/cjcp2111237

Volume 35 Issue 2

Apr. 2022

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Chinese Journal of Chemical Physics > 2022 > 35(2): 345-352. > DOI: 10.1063/1674-0068/cjcp2111237

Bayaer Buren, Ye Mao, Zijiang Yang, Maodu Chen. Non-adiabatic Couplings Induced Complex-Forming Mechanism in H+MgH

$^+$

$\rightarrow$ Mg

$^+$ +H

$_2$ Reaction[J]. Chinese Journal of Chemical Physics , 2022, 35(2): 345-352. DOI: 10.1063/1674-0068/cjcp2111237

Citation:

Bayaer Buren, Ye Mao, Zijiang Yang, Maodu Chen. Non-adiabatic Couplings Induced Complex-Forming Mechanism in H+MgH

$^+$

$\rightarrow$ Mg

$^+$ +H

$_2$ Reaction[J]. Chinese Journal of Chemical Physics , 2022, 35(2): 345-352. DOI: 10.1063/1674-0068/cjcp2111237

Bayaer Buren, Ye Mao, Zijiang Yang, Maodu Chen. Non-adiabatic Couplings Induced Complex-Forming Mechanism in H+MgH

$^+$

$\rightarrow$ Mg

$^+$ +H

$_2$ Reaction[J]. Chinese Journal of Chemical Physics , 2022, 35(2): 345-352. DOI: 10.1063/1674-0068/cjcp2111237

Citation:

Bayaer Buren, Ye Mao, Zijiang Yang, Maodu Chen. Non-adiabatic Couplings Induced Complex-Forming Mechanism in H+MgH

$^+$

$\rightarrow$ Mg

$^+$ +H

$_2$ Reaction[J]. Chinese Journal of Chemical Physics , 2022, 35(2): 345-352. DOI: 10.1063/1674-0068/cjcp2111237

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Non-adiabatic Couplings Induced Complex-Forming Mechanism in H+MgH $^+$ $\rightarrow$ Mg $^+$ +H $_2$ Reaction

Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Ministry of Education), School of Physics, Dalian University of Technology, Dalian 116024, China

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Corresponding author:
Maodu Chen, E-mail: mdchen@dlut.edu.cn
Received Date: November 16, 2021
Accepted Date: December 14, 2021
Available Online: January 27, 2022
Issue Publish Date: April 26, 2022

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Abstract

Abstract

A chemical process may involve multiple adiabatic electronic states, and non-adiabatic couplings play an important role in the reaction mechanism. In this work, the effect of non-adiabatic couplings in the H+MgH $^+$ $\rightarrow$ Mg $^+$ +H $_2$ reaction are studied using the time-dependent wave packet method and trajectory surface hopping method. The calculated results show that the reaction follows a direct abstraction process when the non-adiabatic couplings are neglected. However, when non-adiabatic couplings are included in the calculations, a long-lived excited state complex (MgH $_2$ $^+$ ) $^*$ can be formed during the reaction. These direct and complex-forming reaction pathways are revealed by trajectory surface hopping calculations. The non-adiabatic couplings induced complex-forming mechanism not only increases the reactivity but also has significant effect on the product vibrational state distribution.
- Quantum dynamics,
- Non-adiabaitc reaction,
- Wave packet method

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^†Part of Special Issue "In Memory of Prof. Nanquan Lou on the occasion of his 100th anniversary".

References (45)

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Non-adiabatic Couplings Induced Complex-Forming Mechanism in H+MgH $^+$ $\rightarrow$ Mg $^+$ +H $_2$ Reaction

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Non-adiabatic Couplings Induced Complex-Forming Mechanism in H+MgH $^+$ $\rightarrow$ Mg $^+$ +H $_2$ Reaction