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

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

doi:10.1007/s11467-022-1239-1

Cited by 3 publications

(2 citation statements)

References 56 publications

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“…To the best of our knowledge, recent nonadiabatic dynamics studies of the LiH 2 system and its isotopic variants have all been based on the HYLC-DPESs. − However, the diabatization procedure employed in the HYLC-DPESs involves utilization of the absolute value of the mixing angle. Essentially, this entails substituting the off-diagonal element of the matrix of the DPESs, denoted as V 12 , with its absolute value, | V 12 |.…”

Section: Introductionmentioning

confidence: 99%

New Diabatic Potential Energy Surfaces for the Li + H₂ Reaction and Time-Dependent Quantum Wave Packet Studies

Chang,

Li,

Sun

2024

J. Phys. Chem. A

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New global diabatic potential energy surfaces (DPESs) for the ground (1 2 A′) and first excited (2 2 A′) states for the Li + H 2 system were developed, with more than 30,000 energy points at the IC-MRCI+Q level of theory, utilizing the aug-cc-pV5Z basis set for the H atoms and the cc-pCV5Z basis set for the Li atom, fitted by a single neural network (NN) with symmetry. Product state-resolved quantum dynamics calculations of the nonadiabatic reaction Li ( 2 P) + H 2 (X 1 ∑ g + , v 0 = 0, j 0 = 0) → LiH (X 1 ∑ + ) + H( 2 S) were carried out using these new DPESs and also the previous HYLC-DPESs. The numerical results suggested that our newly constructed DPESs provided an accurate description of the LiH 2 system.

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Section: Introductionmentioning

confidence: 99%

New Diabatic Potential Energy Surfaces for the Li + H₂ Reaction and Time-Dependent Quantum Wave Packet Studies

Chang,

Li,

Sun

2024

J. Phys. Chem. A

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“…The TDWP method is widely used in the study of nonadiabatic reaction dynamics of many reactive systems. [35][36][37][38][39] In current TDWP calculations, the bodyfixed (BF) Jacobi coordinates (𝑟, 𝑅, 𝜃) are used to represent the wave function. Here, 𝑟 and 𝑅 denote two radial degrees of freedom, and 𝜃 represents the angular degree of freedom.…”

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confidence: 99%

Quantum State-Resolved Nonadiabatic Dynamics of the H+NaF → Na+HF Reaction

Mao 毛,

Chen 陈,

Yang 杨

et al. 2024

Chinese Phys. Lett.

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The H + NaF reaction is investigated at the quantum state-resolved level using the time-dependent wave packet method based on a set of accurate diabatic potential energy surfaces. Oscillatory structures in the total reaction probability indicate the present of the short-lived intermediate complex, attributed to a shallow potential well and exothermicity. Ro-vibrational state-resolved integral cross sections reveal the inverted population distributions of the product. The HF product favors an angular distribution in the forward hemisphere of 30°-60° within the collision energy range from threshold to 0.50 eV, which is related to the nonlinear approach of the H atom to the NaF molecule. Quantum generalized deflection functions show that the low-J partial waves contribute primarily to the backward scattering, while the high-J partial waves govern the forward scattering. The correlation between partial wave J and scattering angle ϑ proves that the reaction follows a predominant direct reaction mechanism.

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A comparative study on adiabatic and nonadiabatic dynamics of the H(2S) + NaH(X1Σ+) reaction

Bai,

Buren,

Chen

2024

Chemical Physics

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

Cited by 3 publications

References 56 publications

New Diabatic Potential Energy Surfaces for the Li + H₂ Reaction and Time-Dependent Quantum Wave Packet Studies

New Diabatic Potential Energy Surfaces for the Li + H₂ Reaction and Time-Dependent Quantum Wave Packet Studies

Quantum State-Resolved Nonadiabatic Dynamics of the H+NaF → Na+HF Reaction

A comparative study on adiabatic and nonadiabatic dynamics of the H(2S) + NaH(X1Σ+) reaction

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

Cited by 3 publications

References 56 publications

New Diabatic Potential Energy Surfaces for the Li + H2 Reaction and Time-Dependent Quantum Wave Packet Studies

New Diabatic Potential Energy Surfaces for the Li + H2 Reaction and Time-Dependent Quantum Wave Packet Studies

Quantum State-Resolved Nonadiabatic Dynamics of the H+NaF → Na+HF Reaction

A comparative study on adiabatic and nonadiabatic dynamics of the H(2S) + NaH(X1Σ+) reaction

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New Diabatic Potential Energy Surfaces for the Li + H₂ Reaction and Time-Dependent Quantum Wave Packet Studies

New Diabatic Potential Energy Surfaces for the Li + H₂ Reaction and Time-Dependent Quantum Wave Packet Studies