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
Bin Zhao,Zhigang Sun,Hua Guo +2 more
TLDR
Quantum state-to-state dynamics of a prototypical four-atom reaction, namely, Cl + H2O → HCl + OH, is investigated for the first time in full dimensionality using a transition-state wave packet method and is found to share many similarities both energetically and dynamically with the H + H3 → H2 + OH reaction.Abstract:
Quantum state-to-state dynamics of a prototypical four-atom reaction, namely, Cl + H2O → HCl + OH, is investigated for the first time in full dimensionality using a transition-state wave packet method. The state-to-state reactivity and its dependence on the reactant internal excitations are analyzed and found to share many similarities both energetically and dynamically with the H + H2O → H2 + OH reaction. The strong enhancement of reactivity by the H2O stretching vibrational excitations in both reactions is attributed to the favorable energy flow into the reaction coordinate near the transition state. On the other hand, the insensitivity of the product state distributions with regard to reactant internal excitation stems apparently from the transition-state control of product energy disposal.read more
Citations
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Potential energy surfaces from high fidelity fitting of ab initio points: the permutation invariant polynomial - neural network approach
Bin Jiang,Jun Li,Hua Guo +2 more
TL;DR: This Review discusses the recent work on a new potential-fitting approach based on artificial neural networks, which are ultra-flexible in representing any multidimensional real functions, and its applications to the construction of multi-dimensional potential energy surfaces in many gas phase and gas–surface systems.
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Recent Advances in Quantum Dynamics of Bimolecular Reactions
Dong H. Zhang,Hua Guo +1 more
TL;DR: This review surveys the latest advances in theoretical understanding of bimolecular reaction dynamics in the past decade, driven by more accurate and efficient ab initio electronic structure theory, effective potential-energy surface fitting techniques, and novel quantum scattering algorithms.
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Control of chemical reactivity by transition-state and beyond
Hua Guo,Kopin Liu,Kopin Liu +2 more
TL;DR: State-specific reaction dynamics is largely controlled by transition state.
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Recent advances in quantum scattering calculations on polyatomic bimolecular reactions
TL;DR: This review surveys quantum scattering calculations on chemical reactions of polyatomic molecules in the gas phase published in the last ten years and includes theories for calculating quantities such as rate constants which have many important scientific applications.
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Rate Coefficients of the HCl + OH → Cl + H2O Reaction from Ring Polymer Molecular Dynamics.
TL;DR: Thermal rate coefficients at temperatures between 200 and 1000 K are calculated for the HCl + OH → Cl + H2O reaction on a recently developed permutation invariant potential energy surface, using ring polymer molecular dynamics (RPMD).
References
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Quantum mechanical rate constants for bimolecular reactions
TL;DR: Several formally exact expressions for quantum mechanical rate constants (i.e., bimolecular reactive cross sections suitably averaged and summed over initial and final states) are derived and their relation to one another analyzed in this paper.
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