Theoretical studies on the kinetics and dynamics of the BeH<sup>+</sup> + H<sub>2</sub>O reaction: comparison with the experiment

Li, Jiaqi; Tu, Zhao; Xiang, Haipan; Li, Yong; Song, Hongwei

doi:10.1039/d3cp02322b

Cited by 3 publications

(3 citation statements)

References 57 publications

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“…With these definitions 1GB solves both the rounding and normal mode analysis breakdown issues mentioned above. 1GB has been employed by several research groups for various systems with great success, 42–56 below we highlight our most recent results.…”

Section: Mode-specific Product Vibrational Distributionsmentioning

confidence: 99%

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First-principles mode-specific reaction dynamics

Czakó,

Gruber,

Papp

et al. 2024

Phys. Chem. Chem. Phys.

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Section: Mode-specific Product Vibrational Distributionsmentioning

confidence: 99%

“…1GB was first employed for the F + CHD 3 ( v 1 = 0, 1) → HF/DF + CD 3 /CHD 2 reactions 17 and later many applications by different groups showed its usefulness. 42–56…”

Section: Introductionmentioning

confidence: 99%

First-principles mode-specific reaction dynamics

Czakó,

Gruber,

Papp

et al. 2024

Phys. Chem. Chem. Phys.

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“…Isotope substitution provides important insights into the dynamic mechanisms of chemical reactions. In particular, the intramolecular isotope effects that are generally represented by the resulting product branching ratio of an elementary reaction can provide more significant details about reaction dynamics and are often used to investigate bondselective processes and identify reaction pathways [1][2][3][4][5][6]. Triatomic A + HD reactive systems, as the simplest example, have been extensively investigated in both experiments and in theory [7][8][9][10][11][12][13][14][15][16].…”

Section: Introductionmentioning

confidence: 99%

State-to-State Quantum Dynamics Study of Intramolecular Isotope Effects on Be(1S) + HD (v0 = 2, j0 = 0) → BeH/BeD + H/D Reaction

Xu,

Yang

2024

Molecules

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The dynamic mechanisms and intramolecular isotope effects of the Be(1S) + HD (v0 = 2, j0 = 0) → BeH/BeD + H/D reaction are studied at the state-to-state level using the time-dependent wave packet method on a high-quality potential energy surface. This reaction can proceed along the indirect pathway that features a barrier and a deep well or the smooth direct pathway. The reaction probabilities, total and state-resolved integral cross sections, and differential cross sections are analyzed in detail. The calculated dynamics results show that both of the products are mainly formed by the dissociation of a collinear HBeD intermediate when the collision energy is slightly larger than the threshold. As the collision energy increases, the BeH + D channel is dominated by the direct abstraction process, whereas the BeD + H channel mainly follows the complex-forming mechanism.

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Accurate ab initio based potential energy surface and kinetics of the Cl + NH3 → HCl + NH2 reaction

Tu,

Li,

Yang

et al. 2024

The Journal of Chemical Physics

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The gas-phase reaction Cl + NH3 → HCl + NH2 is a prototypical hydrogen abstraction reaction, whose minimum energy path involves several intermediate complexes. In this work, a full-dimensional, spin–orbit corrected potential energy surface (SOC PES) is constructed for the ground electronic state of the Cl + NH3 reaction. About 52 000 energy points are sampled and calculated at the UCCSD(T)-F12a/aug-cc-pVTZ level, in which the data points located in the entrance channel are spin–orbit corrected. The spin–orbit corrections are predicted by a fitted three-dimensional energy surface from about 7520 energy points in the entrance channel at the level of CASSCF (15e, 11o)/aug-cc-pVTZ. The fundamental-invariant neural network method is utilized to fit the SOC PES, resulting in a total root mean square error of 0.12 kcal mol−1. The calculated thermal rate constants of the Cl + NH3 → HCl + NH2 reaction on the SOC PES with the soft-zero-point energy constraint agree reasonably well with the available experimental values.

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Theoretical studies on the kinetics and dynamics of the BeH⁺ + H₂O reaction: comparison with the experiment

Abstract: The reaction of BeH+ with background gas H2O may play a role in qubit loss for quantum information processing with Be+ as trapped ions, and yet its reaction mechanism has...

Cited by 3 publications

References 57 publications

First-principles mode-specific reaction dynamics

First-principles mode-specific reaction dynamics

State-to-State Quantum Dynamics Study of Intramolecular Isotope Effects on Be(1S) + HD (v0 = 2, j0 = 0) → BeH/BeD + H/D Reaction

Accurate ab initio based potential energy surface and kinetics of the Cl + NH3 → HCl + NH2 reaction

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Theoretical studies on the kinetics and dynamics of the BeH+ + H2O reaction: comparison with the experiment

Abstract: The reaction of BeH+ with background gas H2O may play a role in qubit loss for quantum information processing with Be+ as trapped ions, and yet its reaction mechanism has...

Cited by 3 publications

References 57 publications

First-principles mode-specific reaction dynamics

First-principles mode-specific reaction dynamics

State-to-State Quantum Dynamics Study of Intramolecular Isotope Effects on Be(1S) + HD (v0 = 2, j0 = 0) → BeH/BeD + H/D Reaction

Accurate ab initio based potential energy surface and kinetics of the Cl + NH3 → HCl + NH2 reaction

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Product

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About

Theoretical studies on the kinetics and dynamics of the BeH⁺ + H₂O reaction: comparison with the experiment