Quantum dynamics studies on the non-adiabatic effects of H + LiD reaction

doi:10.1007/s11467-022-1239-1

Front. Phys.

2023, Vol. 18

Issue (3) : 31303 https://doi.org/10.1007/s11467-022-1239-1

RESEARCH ARTICLE

Quantum dynamics studies on the non-adiabatic effects of H + LiD reaction

Yuwen Bai, Zijiang Yang, Bayaer Buren, Ye Mao, Maodu Chen(

)

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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Abstract

After the Big Bang, chemical reactions of hydrogen with LiH and its isotopic variants played an important role in the late stage of recombination. Moreover, these reactions have attracted the attention of experts in the field of molecular dynamics because of its simple structure. Electronically non-adiabatic effects play a key role in many chemical reactions, while the related studies in LiH₂ reactive system and its isotopic variants are not enough, so the microscopic mechanism of this system has not been fully explored. In this work, the microscopic mechanism of H + LiD reaction are performed by comparing both the adiabatic and non-adiabatic results to study the non-adiabatic effects. The reactivity of R1 (H + LiD → Li + HD) channel is inhibited, while that of R2 (H + LiD → D + LiH) channel is enhanced when the non-adiabatic couplings are considered. For R1 channel, a direct stripping process dominates this channel and the main reaction mechanism is not influenced by the non-adiabatic effects. For R2 channel, at relatively low collision energy, the dominance changes from a rebound process to the complex-forming mechanism when the non-adiabatic effects are considered, whereas the rebound collision approach still dominates the reaction at relatively high collision energy in both calculations. The presented results provide a basis for further detailed study on this importantly astrophysical reaction system.

Keywords non-adiabatic effects quantum dynamics time-dependent wave packet astrophysical reaction

Corresponding Author(s): Maodu Chen

Issue Date: 03 February 2023

Cite this article:

Yuwen Bai,Zijiang Yang,Bayaer Buren, et al. Quantum dynamics studies on the non-adiabatic effects of H + LiD reaction[J]. Front. Phys. , 2023, 18(3): 31303.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-022-1239-1
https://academic.hep.com.cn/fop/EN/Y2023/V18/I3/31303

Parameters	Values

R	R $∈$ [0.1, 30.0]
	$N R$ = 299 (149 for interaction region)
r	r $∈$ [0.1, 20.0]
	$N r$ = 150 (10 for asymptotic region)
$θ$	$N θ$ = 200 (40 for asymptotic region)
Damping function for R	$R a$ = 20.0, $R b$ = 30.0, $C R$ = 0.08
Damping function for r	$r a$ = 14.0, $r b$ = 20.0, $C r$ = 0.08
Initial wave packet	$R 0$ = 15.0, $δ$ = 0.5 eV, $E 0$ = 0.3 eV
Total propagation time	40000(non-adiabatic), 30000(adiabatic)
Time step	$Δ t$ = 5
Projection plane	$R f ∞$ = 9.0 for Li + HD,
	$R f ∞$ = 13.0 for D + LiH

Tab.1 Main parameters used in TDWP calculations for the H + LiD reaction. (Atomic units are used if not otherwise stated.)

Fig.1 Total ICS of different product channels for H + LiD reaction. R1 represents the depletion channel (H + LiD → Li(2s) + HD), and R2 represents the exchange channel (H + LiD → LiH + D).

Fig.2 The vibrationally state-resolved ICSs of the H + LiD → Li(2s) + HD reaction. Dash and solid lines are the adiabatic and non-adiabatic results, respectively.

Fig.3 Product ro-vibrational state distribution of H + LiD → Li(2s) + HD (

ν ′, j ′

) reaction at 0.12 eV collision energy.

Fig.4 Product ro-vibrational state distribution of H + LiD → Li(2s) + HD (

ν ′, j ′

) reaction at 0.48 eV collision energy.

Fig.5 Non-adiabatic and adiabatic DCSs of H + LiD → Li(2s) + HD reaction.

Fig.6 The vibrational state-resolved ICSs of the exchange channel in the collision energy range from 0.1 to 0.5 eV. The solid and dash lines are non-adiabatic and adiabatic results, respectively.

Fig.7 Product ro-vibrational state distribution of the H + LiD → D + LiH reaction at three collision energies of 0.12, 0.30 and 0.48 eV. Solid and dash lines are the non-adiabatic and adiabatic results, respectively.

Fig.8 Total DCSs of H + LiD → D + LiH reaction at three selected collision energies. (a) and (b) are the non-adiabatic and adiabatic results.

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