Communication: State-to-state dynamics of the Cl + H<sub>2</sub>O → HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal

Zhao, Bin; Guo, Hua

doi:10.1063/1.4922650

Cited by 39 publications

(37 citation statements)

References 45 publications

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“…This insensitivity is consistent with the experimental observation of Zare and coworkers for the H + D 2 O reaction . Neither were there many changes in the product rotational state distributions, as shown in Figure . These are manifestations of the ‘memory loss’ effect, which has also been found in other reactions …”

Section: Transition‐state Control Of State‐to‐state Reactivitysupporting

confidence: 92%

“…In a recent study of the H/Cl + H 2 O reactions, we have shown that the ratios between the ground and first excited vibrational states of the H 2 /HCl products are not significantly affected by the vibrational excitation in the H 2 O reactant, even when the total reactivity is greatly increased. The same conclusion was reached by Liu et al who computed the DCS for the H + H 2 O reaction.…”

Section: Transition‐state Control Of State‐to‐state Reactivitymentioning

confidence: 84%

“…The S ‐matrix elements are recovered from Fourier transforms of the correlation functions between reactant and product states. The TSWP method is a relatively new method for computing the reactive S ‐matrix elements, and has recently been demonstrated to be accurate and efficient for computing state‐to‐state S ‐matrix elements for reactions with three four, and six atoms …”

Section: State‐to‐state Quantum Reactive Scatteringmentioning

confidence: 99%

“…Rotational state distributions of HCl / H 2 or OH are projected to the side wall by summing the rotational states of the co‐product. Reproduced from Ref with permission.…”

Section: Transition‐state Control Of State‐to‐state Reactivitymentioning

confidence: 99%

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

Zhao

Guo

2017

WIREs Comput Mol Sci

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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-tostate 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. , for useful discussions. FIGURE 7 | Three-dimensional polar plots of differential cross sections (DCSs) for the D 2 + OH(v) ! D + DOH(v OD v b v 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 46 with permission. WIREs Computational Molecular ScienceState-to-state quantum reactive scattering in four-atom systems Volume 7,

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Section: Transition‐state Control Of State‐to‐state Reactivitysupporting

confidence: 92%

Section: Transition‐state Control Of State‐to‐state Reactivitymentioning

confidence: 84%

Section: State‐to‐state Quantum Reactive Scatteringmentioning

confidence: 99%

“…Rotational state distributions of HCl / H 2 or OH are projected to the side wall by summing the rotational states of the co‐product. Reproduced from Ref with permission.…”

Section: Transition‐state Control Of State‐to‐state Reactivitymentioning

confidence: 99%

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

Zhao

Guo

2017

WIREs Comput Mol Sci

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“…On the other hand, fulldimensional quantum models have currently been amenable to the four-atom reactions and such studies have shown that the symmetric and antisymmetric stretching modes of H 2 O have large and nearly equal efficacies in promoting its reactions with H and Cl. [22][23][24][25][26][27] Contrast to CH 4 , however, the stretching modes of H 2 O are singly degenerate. As a result, the observation in the H/Cl + H 2 O reactions does not necessarily help to shed light on the relative efficacies of the two stretching modes in the H/Cl + CH 4 reactions.…”

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confidence: 99%

Communication: Equivalence between symmetric and antisymmetric stretching modes of NH3 in promoting H + NH3 → H2 + NH2 reaction

Song

Yang

Guo

2016

The Journal of Chemical Physics

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Vibrational excitations of reactants sometimes promote reactions more effectively than the same amount of translational energy. Such mode specificity provides insights into the transition-state modulation of reactivity and might be used to control chemical reactions. We report here a state-of-the-art full-dimensional quantum dynamical study of the hydrogen abstraction reaction H + NH3 → H2 + NH2 on an accurate ab initio based global potential energy surface. This reaction serves as an ideal candidate to study the relative efficacies of symmetric and degenerate antisymmetric stretching modes. Strong mode specificity, particularly for the NH3 stretching modes, is demonstrated. It is further shown that nearly identical efficacies of the symmetric and antisymmetric stretching modes of NH3 in promoting the reaction can be understood in terms of local-mode stretching vibrations of the reactant molecule.

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Symmetric aqueous redox flow battery using hydroiodic acid and anthraquinone‐2, 7‐disulfonic acid as redox couple

Permatasari

Lee

Kwon

2022

Intl J of Energy Research

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Summary Iodide and triiodide ions (I− and I3− ions) are interesting active redox materials for aqueous redox flow batteries (ARFBs) due to high solubility in various supporting electrolytes. However, under alkaline and neutral electrolytes, the redox reaction of I− and I3− ions is unstable due to undesirable potassium iodate produced during the reaction, whereas the reaction is stably operated under an acidic electrolyte state. As a redox couple, anthraquinone‐2,7‐disulfonic acid (AQDS) is considered due to excellent stability and high solubility, and perchloric acid is determined as an electrolyte because this suppresses another undesirable water‐splitting reaction. For providing abundant I− and I3− ions, hydroiodic acid (HI) is used because hydrogen ions contained in HI can act as a proton donor, increasing the conductivity in the solution leading to better kinetics of the redox reaction of I− and I3−. When asymmetric ARFB using this redox couple is operated, gradual decay in both capacity and efficiencies is observed. This is due to the crossover of I− ions to the AQDS side. To overcome the problem, symmetric ARFB using the mixture of HI and AQDS in both electrolytes is adopted, and with that, the crossover issue is solved because the ionic balance of electrolyte is well maintained by the use of symmetric electrolyte, while its energy efficiency and discharging capacity are excellent as 67.6% and 26.6 Ah L−1, respectively, with capacity retention of 99.99% for 100 cycles.

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Communication: State-to-state dynamics of the Cl + H₂O → HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal

Cited by 39 publications

References 45 publications

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

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

Communication: Equivalence between symmetric and antisymmetric stretching modes of NH3 in promoting H + NH3 → H2 + NH2 reaction

Symmetric aqueous redox flow battery using hydroiodic acid and anthraquinone‐2, 7‐disulfonic acid as redox couple

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Communication: State-to-state dynamics of the Cl + H2O → HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal

Cited by 39 publications

References 45 publications

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

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

Communication: Equivalence between symmetric and antisymmetric stretching modes of NH3 in promoting H + NH3 → H2 + NH2 reaction

Symmetric aqueous redox flow battery using hydroiodic acid and anthraquinone‐2, 7‐disulfonic acid as redox couple

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Product

Resources

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Communication: State-to-state dynamics of the Cl + H₂O → HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal