Accurate global adiabatic potential energy surfaces for three low-lying electronic states of AlH2 free radicals-Reference-Cited by-同舟云学术

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Accurate global adiabatic potential energy surfaces for three low-lying electronic states of AlH2 free radicals

Published:2020 Issue:45 Volume:22 Page:26544-26551
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Chai Shijie¹²³⁴,Wang Hainan¹²³⁴,Lü Yanling¹²³⁴,Guo Qiang¹²³⁴⁵,Li Yongqing¹²³⁴⁵^ORCID

Affiliation:

1. Department of Physics

2. Liaoning University

3. Shenyang 110036

4. China

5. Lvyuan Institute of Energy & Environmental Science and Technology Liaoning University

Abstract

In order to obtain the all-round molecular properties of AlH₂ system and the dynamical characteristics of Al + H₂ (v = 0, j = 0) → H + AlH reaction, three significant potential energy surfaces of AlH₂ (X²A₁, ²B₁ and ²B₂) are constructed for the first time.

Funder

Natural Science Foundation of Liaoning Province

National Key Research and Development Program of China

Department of Education of Liaoning Province

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP02939D

Reference43 articles.

1. The Reactions Al(2P) + H2 → AlH2(12A‘, 22A‘) → AlH2(X2A1) or AlH(XΣ+) + H: Unusual Conical Intersections and Possible Nonadiabatic Recrossing

2. Structure and Stability of M−H2 Complexes

3. Potential energy surfaces for and energetics of the weakly-bound Al–H2 and B–H2 complexes

4. The dissociation energies of AlH2 and AlAr

5. The structure and stability of van der Waals complexes of Al with H2

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1. Quantum dynamics of the P(2D) + H2 (X1Σg+) → PH (X3Σ-) + H(2S) reaction;Chemical Physics Letters;2024-07

2. Accurate ab initio based global adiabatic potential energy surfaces for the 1³A′′, 1³A′ and 2¹A′ states of SiH₂;Physical Chemistry Chemical Physics;2023

3. Accurate time-dependent wave packet calculation for the reaction of Al(2P) + H2X1∑g+ on the AlH2(12A′) surface;Chemical Physics Letters;2022-11

4. An accurate many-body expansion potential energy surface for AlH₂ (2²A′) and quantum dynamics in Al(³P) + H₂ (v₀ = 0–3, j₀ = 0, 2, 4, 6) collisions;Physical Chemistry Chemical Physics;2022

5. A global CHIPR potential energy surface of PH₂(X²B₁) via extrapolation to the complete basis set limit and the dynamics of P(²D) + H₂(X¹Σ+g) → PH(X³Σ⁻) + H(²S);Physical Chemistry Chemical Physics;2022

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