Influence of rovibrational excitation on the non-diabatic state-to-state dynamics for the Li(2p) + H2 → LiH + H reaction

Abstract The non-adiabatic state-to-state dynamics of the Li(2p) + H2 → LiH + H reaction has been studied using the time-dependent wave packet method, based on a set of diabatic potential energy surfaces recently developed by our group. Integral cross sections (ICSs) can be increase more than an ord...

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Autores principales:	Di He, Jiuchuang Yuan, Maodu Chen
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/34ff605c82b54d47a0b30919c0768265
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spelling	oai:doaj.org-article:34ff605c82b54d47a0b30919c07682652021-12-02T15:05:47ZInfluence of rovibrational excitation on the non-diabatic state-to-state dynamics for the Li(2p) + H2 → LiH + H reaction10.1038/s41598-017-03274-y2045-2322https://doaj.org/article/34ff605c82b54d47a0b30919c07682652017-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-03274-yhttps://doaj.org/toc/2045-2322Abstract The non-adiabatic state-to-state dynamics of the Li(2p) + H2 → LiH + H reaction has been studied using the time-dependent wave packet method, based on a set of diabatic potential energy surfaces recently developed by our group. Integral cross sections (ICSs) can be increase more than an order of magnitude by the vibrational excitation of H2, whereas the ICSs are barely affected by the rotational excitation of H2. Moreover, ICSs of the title reaction with vibrationally excited H2 decrease rapidly with increasing collision energy, which is a typical feature of non-threshold reaction. This phenomenon implies that the title reaction can transformed from an endothermic to an exothermic reaction by vibrational excitation of H2. With the increase of the collision energy, the sideways and backward scattered tendencies of LiH for the Li(2p) + H2(v = 0, j = 0, 1) → LiH + H reactions are enhanced slightly, while the backward scattering tendency of LiH for the Li(2p) + H2(v = 1, j = 0) → LiH + H reaction becomes remarkably weakened. For the reaction with vibrationally excited H2 molecule, both direct and indirect reaction mechanism exist simultaneously.Di HeJiuchuang YuanMaodu ChenNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-12 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Di He Jiuchuang Yuan Maodu Chen Influence of rovibrational excitation on the non-diabatic state-to-state dynamics for the Li(2p) + H2 → LiH + H reaction
description	Abstract The non-adiabatic state-to-state dynamics of the Li(2p) + H2 → LiH + H reaction has been studied using the time-dependent wave packet method, based on a set of diabatic potential energy surfaces recently developed by our group. Integral cross sections (ICSs) can be increase more than an order of magnitude by the vibrational excitation of H2, whereas the ICSs are barely affected by the rotational excitation of H2. Moreover, ICSs of the title reaction with vibrationally excited H2 decrease rapidly with increasing collision energy, which is a typical feature of non-threshold reaction. This phenomenon implies that the title reaction can transformed from an endothermic to an exothermic reaction by vibrational excitation of H2. With the increase of the collision energy, the sideways and backward scattered tendencies of LiH for the Li(2p) + H2(v = 0, j = 0, 1) → LiH + H reactions are enhanced slightly, while the backward scattering tendency of LiH for the Li(2p) + H2(v = 1, j = 0) → LiH + H reaction becomes remarkably weakened. For the reaction with vibrationally excited H2 molecule, both direct and indirect reaction mechanism exist simultaneously.
format	article
author	Di He Jiuchuang Yuan Maodu Chen
author_facet	Di He Jiuchuang Yuan Maodu Chen
author_sort	Di He
title	Influence of rovibrational excitation on the non-diabatic state-to-state dynamics for the Li(2p) + H2 → LiH + H reaction
title_short	Influence of rovibrational excitation on the non-diabatic state-to-state dynamics for the Li(2p) + H2 → LiH + H reaction
title_full	Influence of rovibrational excitation on the non-diabatic state-to-state dynamics for the Li(2p) + H2 → LiH + H reaction
title_fullStr	Influence of rovibrational excitation on the non-diabatic state-to-state dynamics for the Li(2p) + H2 → LiH + H reaction
title_full_unstemmed	Influence of rovibrational excitation on the non-diabatic state-to-state dynamics for the Li(2p) + H2 → LiH + H reaction
title_sort	influence of rovibrational excitation on the non-diabatic state-to-state dynamics for the li(2p) + h2 → lih + h reaction
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/34ff605c82b54d47a0b30919c0768265
work_keys_str_mv	AT dihe influenceofrovibrationalexcitationonthenondiabaticstatetostatedynamicsfortheli2ph2lihhreaction AT jiuchuangyuan influenceofrovibrationalexcitationonthenondiabaticstatetostatedynamicsfortheli2ph2lihhreaction AT maoduchen influenceofrovibrationalexcitationonthenondiabaticstatetostatedynamicsfortheli2ph2lihhreaction
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Influence of rovibrational excitation on the non-diabatic state-to-state dynamics for the Li(2p) + H2 → LiH + H reaction

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