Daiqian Xie

Nanjing University

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Hua Guo

University of New Mexico

Xixi Hu

Nanjing Normal University

Xueming Yang

Dalian Institute of Chemical Physics

Li Che

Dalian Maritime University

Guorong Wu

Dalian Institute of Chemical Physics

Yao Chang

Chinese Academy of Sciences

Kaijun Yuan

Chinese Academy of Sciences

Zhichao Chen

Dalian Institute of Chemical Physics

Zijie Luo

Dalian Institute of Chemical Physics

Weiqing Zhang

Dalian Institute of Chemical Physics

Cooperative Institutions

Chinese Academy of Sciences

Dalian Institute of Chemical Physics

Nanjing University

University of Chinese Academy of Sciences

University of Science and Technology of China

University of New Mexico

State Key Laboratory of Molecular Reaction Dynamics

Centre National de la Recherche Scientifique

Hefei University

Dalian Maritime University

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Dynamical interference in the vibronic bond breaking reaction of HCO

Science Advances (2019)

Shanyu Han Xianfeng Zheng Steve Ndengué Yu Song Richard Dawes

First-principles treatments of quantum molecular reaction dynamics have reached the level of quantitative accuracy even in cases with strong non-Born-Oppenheimer effects. This achievement permits the interpretation of puzzling experimental phenomena related to dynamics governed by multiple coupled potential energy surfaces. We present a combined experimental and theoretical study of the photodissociation of formyl radical (HCO). Oscillations observed in the distribution of product states are found to arise from the interference of matter waves-a manifestation analogous to Young's double-slit experiment.

Matter wave

Reaction dynamics

10.1126/sciadv.aau0582

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Citations (17)

Collaborative control of branching ratio in the O + HO₂ → OH + O₂ reaction via vibrational and rotational excitation

Journal of the Chinese Chemical Society (2022)

Qixin Chen Xixi Hu Daiqian Xie

Abstract To understand the effect of different vibrational and rotational modes of reactant to enhance the reactivity of the O + HO 2 → OH + O 2 reaction, we revisited this important atmospheric reaction. We report here a quasi‐classical trajectory (QCT) study of the reaction dynamics on a recently developed full‐dimensional potential energy surface (PES). Our previous work has indicated that this reaction has two pathways, the H abstraction (HA) channel and the O abstraction (OA) channel, which lead to totally different product energy distribution. In this work, we identified that the vibrational excitation of the OH stretching ( v 1 ) mode of HO 2 is the switch of the HA channel at low collision energy; meanwhile, the rotational excitation can also greatly change the branching ratio of the two pathways. With the excitation of v 1 mode, the original negligible HA channel controlled by the tight transition state becomes quite important. This work presents an approach to control the branching ratio via collaboration between vibrational and rotational excitation and will enrich the knowledge of the O + HO 2 reaction in atmospheric chemistry and physics.

Branching fraction

Branching (polymer chemistry)

Reaction dynamics

Potential energy surface

10.1002/jccs.202200404

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Vibrationally excited molecular hydrogen production from the water photochemistry

Nature Communications (2021)

Yao Chang Feng An Zhichao Chen Zijie Luo Yarui Zhao

Vibrationally excited molecular hydrogen has been commonly observed in the dense photo-dominated regions (PDRs). It plays an important role in understanding the chemical evolution in the interstellar medium. Until recently, it was widely accepted that vibrational excitation of interstellar H2 was achieved by shock wave or far-ultraviolet fluorescence pumping. Here we show a further pathway to produce vibrationally excited H2 via the water photochemistry. The results indicate that the H2 fragments identified in the O(1S) + H2(X1Σg+) channel following vacuum ultraviolet (VUV) photodissociation of H2O in the wavelength range of λ = ~100-112 nm are vibrationally excited. In particular, more than 90% of H2(X) fragments populate in a vibrational state v = 3 at λ~112.81 nm. The abundance of water and VUV photons in the interstellar space suggests that the contributions of these vibrationally excited H2 from the water photochemistry could be significant and should be recognized in appropriate interstellar chemistry models.

Ultraviolet

10.1038/s41467-021-26599-9

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Citations (20)

Theoretical study of adsorption and dissociation of NH3 on the Ir{110}(1×2) surface

Science Bulletin (2008)

Wuying Huang Daiqian Xie

10.1007/s11434-008-0459-2

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Citations (5)

Precision test of statistical dynamics with state-to-state ultracold chemistry

Nature (2021)

Yu Liu Ming-Guang Hu Matthew A. Nichols Dongzheng Yang Daiqian Xie

10.1038/s41586-021-03459-6

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Citations (79)

Interaction-Asymptotic Region Decomposition Method for a Triatomic Reactive Scattering with Symmetry Adoption

The Journal of Physical Chemistry A (2021)

Hailin Zhao Daiqian Xie Zhigang Sun

For solving the "coordinate problem" in a product state-resolved calculation with the quantum wave packet method, an interaction-asymptotic region decomposition (IARD) method has been proposed for a general triatomic reactive scattering process. In the IARD method, the three asymptotic regions are represented by the corresponding Jacobi coordinates, but the hyperspherical coordinate is applied for representing the interaction region. For a triatomic reaction A + B2 with symmetry, explicit inclusion of all three channels in the calculations is unnecessary. Thus, numerical methods for exploring the symmetry of the A + B2 reaction need to be developed. Due to the symmetry of reactant B2, spherical harmonics with only even or odd number are required for representing the angular degree of freedom in the reactant channel and only one product channel needs to be considered. For representing the interaction region, the symmetry in the hyperspherical coordinate could also be explored to reduce the computational effort. The advantages of the IARD method with symmetry adoption were illustrated by calculating the product state-resolved reaction probabilities of the 16O + 36O2, 18O + 32O2, F + H2, and D+ + H2 reactions in the ultracold collision region. The numerical results calculated using the famous ABC code and the reactant coordinate-based method were provided for comparison.

Triatomic molecule

Reaction coordinate

10.1021/acs.jpca.0c11438

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Citations (8)

Mode Specificity in the OH + HO₂ → H₂O + O₂ Reaction: Enhancement of Reactivity by Exciting a Spectator Mode

Journal of the American Chemical Society (2020)

Yang Liu Hongwei Song Daiqian Xie Jun Li Hua Guo

A reaction typically involves a few active modes while the other modes are largely preserved throughout the reaction as spectators. Excitation of an active mode is expected to promote the reaction, but depositing energy in a spectator mode typically has no effect, because of the differing ability for energy flow to the reaction coordinate. In this work, we report a surprising case of mode specificity in a key radical-radical reaction OH + HO2 → H2O + O2, where such canonical expectations fail to hold. Despite its spectator nature, the vibrational excitation of the OH reactant is shown at low collision energies to enhance the reactivity significantly. This unique effect can be attributed to the increased attraction with HO2 due to the larger dipole of the stretched OH. At low collision energies, the stronger attraction increases the chance of capturing the reactants to form a hydrogen-bonded complex, thus of passing through the submerged barrier. The novel mechanism differs from the conventional vibrational enhancement via coupling to the reaction coordinate at the transition state, enriching our understanding of mode specificity in chemistry.

Reactivity

Reaction coordinate

Mode (computer interface)

Transition state

10.1021/jacs.9b12467

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Citations (36)

Communication: A chemically accurate global potential energy surface for the HO + CO → H + CO2 reaction

The Journal of Chemical Physics (2012)

Jun Li Yimin Wang Bin Jiang Jianyi Ma Richard Dawes

We report a chemically accurate global potential energy surface for the HOCO system based on high-level ab initio calculations at ~35,000 points. The potential energy surface is shown to reproduce important stationary points and minimum energy paths. Quasi-classical trajectory calculations indicated a good agreement with experimental data.

Potential energy surface

Stationary point

Energy profile

10.1063/1.3680256

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Citations (106)

Signatures of non-adiabatic dynamics in the fine-structure state distributions of the OH(X̃/Ã) products in the B-band photodissociation of H2O

The Journal of Chemical Physics (2015)

Linsen Zhou Daiqian Xie Hua Guo

A detailed quantum mechanical characterization of the photodissociation dynamics of H2O at 121.6 nm is presented. The calculations were performed using a full-dimensional wave packet method on coupled potential energy surfaces of all relevant electronic states. Our state-to-state model permits a detailed analysis of the OH(X̃/Ã) product fine-structure populations as a probe of the non-adiabatic dissociation dynamics. The calculated rotational state distributions of the two Λ-doublet levels of OH(X̃, v = 0) exhibit very different characteristics. The A′ states, produced mostly via the B̃→X̃ conical intersection pathway, have significantly higher populations than the A″ counterparts, which are primarily from the B̃→Ã Renner-Teller pathway. The former features a highly inverted and oscillatory rotational state distribution, while the latter has a smooth distribution with much less rotational excitation. In good agreement with experiment, the calculated total OH(X̃) rotational state distribution and anisotropy parameters show clear even-odd oscillations, which can be attributed to a quantum mechanical interference between waves emanating from the HOH and HHO conical intersections in the B̃→X̃ non-adiabatic pathway. On the other hand, the experiment-theory agreement for the OH(Ã) fragment is also satisfactory, although some small quantitative differences suggest remaining imperfections of the ab initio based potential energy surfaces.

Conical intersection

Rotational energy

10.1063/1.4915536

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Citations (27)

Quantum Dynamics of Rotational Energy Transfer Processes for N₂–HF and N₂–DF Systems

The Journal of Physical Chemistry A (2020)

Qiong Liu Dongzheng Yang Daiqian Xie

The rate coefficients of rotationally inelastic collision processes for N2–HF as well as N2–DF systems were calculated by applying the recently developed coupled-states approximation including the nearest neighbor Coriolis couplings approach, based on the full-dimensional ab initio intermolecular potential energy surface. It was found that the energy gap law governs these energy transfer processes. For rotational quenching of N2 (j1 = 2–10) by the ground rotational state of HF, j1 = 6 and 5 have the maximum quenching rate for ortho-N2 and para-N2, respectively. Quenching rate coefficients for initially excited HF and DF (j2 = 1) in collisions with N2 were also reported, where N2–DF has a larger quenching rate than N2–HF due to larger density of states of the N2–DF system.

Rotational energy

Potential energy surface

10.1021/acs.jpca.0c10420

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Citations (1)