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WIREs Comput Mol Sci

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State‐to‐state quantum reactive scattering in four‐atom systems

Advanced Review

Bin Zhao, Hua Guo

Published Online: Feb 09 2017

DOI: 10.1002/wcms.1301

Full article on Wiley Online Library: HTML PDF

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The recent advances in quantum mechanical studies of four‐atom reactions at the state‐to‐state level are reviewed. With six internal degrees of freedom, such reactions offer richer chemistry than the much studied atom–diatom reactions, but also pose challenges to the quantum mechanical treatment of the state‐to‐state scattering process. Several approaches that are capable of providing a complete solution to the problem have recently been suggested and a brief description and comparison of these approaches are given here. In addition, recent quantum mechanical state‐to‐state results for tetratomic reactions are discussed and a simple transition‐state‐based model is shown to provide useful insights into the correlation between reactant and product quantum states during a reaction. WIREs Comput Mol Sci 2017, 7:e1301. doi: 10.1002/wcms.1301 This article is categorized under: Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics

Rotational state distributions of HCl/H₂ and OH products in the Cl + H₂O → HCl + OH reaction: (a), (c), and (e); and H + H₂O → H₂ + OH reaction: (b), (d), and (f). The rotationless H₂O is initially prepared in the bending mode (010): (a) and (b), symmetric stretching mode (100): (c) and (d), and antisymmetric stretching mode (001): (e) and (f). The energy is chosen to be 0.5 eV above the zero point energy (ZPE) of the final products, i.e., E_tot = 0.915 and 1.001 eV for the two reactions, respectively, relative to the respective product asymptotic potential. Rotational state distributions of HCl/H₂ or OH are projected to the side wall by summing the rotational states of the co‐product. Reproduced from Ref with permission.

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Initial state‐selected (J_tot = 0) total reaction probabilities of the F + H₂O(000, ) reaction from the ground vibrational but different rotational states of H₂O: 0₀₀ (black), 1₀₁ (red), and 4₀₄ (green). Reproduced from Ref with permission.

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Calculated integral cross sections for the H/F + H₂O → H₂/HF + OH reactions with H₂O in vibrationally ground and excited states labeled by the vibrational quantum numbers (v_sv_bv_a) for the symmetric stretching, bending, and antisymmetric stretching modes. Modified from Ref with permission.

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Sudden vector projection values calculated by the projections of reactant and product normal mode vectors onto the reaction coordinate at the transition state for the prototypical X + H₂O → HX + OH reactions: (a) X = H, (b) X = Cl, and (c) X = F.

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Jacobi coordinate systems for the AB + CD (R, r₁, r₂, θ₁, θ₂, ϕ), the A + BCD , and the B + ACD arrangements, respectively.

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Three‐dimensional polar plots of differential cross sections (DCSs) for the D₂ + OH(v) → D + DOH(v_ODv_bv_OH) reaction with the OH reactant in the v = 0 (a) and v = 1 (b) vibrational states at the collision energies of E_c = 0.25 eV. The 3D DCSs show the product angular distributions with respect to the incoming direction of the OH reactant, i.e., the forward direction of DOH product corresponds to 0° while backward direction to 180°. The radius of the plot represents the product translational energy and arcs with shorter radius correspond to product states with higher internal energies and vice versa. Reproduced from Ref with permission.

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Final H₂O vibrational state resolved and rotational states summed state‐to‐state reaction probabilities for the reaction H₂(v = 0, j = 0) + OH(v = 0,1, j =0) → H + H₂O(v_sv_bv_a) as a function of total energy: (a) the ground and (b) first excited OH reactant. The rotational states of each H₂O vibrational states are summed over. Reproduced from Ref with permission.

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