Effect of reagent rotation on the integral cross-sections and isotopic branching of the reactions H−+HD and D−+HD

Zhang, Wei; Liu, Yufang; He, Xiaohu

doi:10.1016/j.cplett.2010.02.067

Cited by 9 publications

(4 citation statements)

References 23 publications

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“…But for j = 3, cross sections are larger than those for j = 2. This type of nonmonotonic behavior has also been seen for other endothermic reactions. ,, The effect of rotational excitation on the dynamics is generally explained in terms of preferential orientation of the reactants and anisotropy of the potential energy surface. ,− In the present case, the inhibition of reactivity with the rotational excitation to lower j states can be explained by considering the orientation of the reactants while undergoing a reaction. As is seen from the PES diagrams, the reaction prefers a collinear path.…”

Section: Resultssupporting

confidence: 68%

Quantum Dynamical Study of the He + NeH⁺ Reaction on a New Analytical Potential Energy Surface

Koner

Panda

2013

J. Phys. Chem. A

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An analytical potential energy surface (PES) for the ground state of the [HeHNe](+) system has been constructed from a set of 19,605 ab initio data points, obtained from coupled cluster singles and doubles with perturbative triples correction calculations and the aug-cc-pVQZ basis set. The PES is based on the many-body expansion form proposed by Aguado and Paniagua (J. Chem. Phys. 1992, 96, 1265), and it has a root-mean-square error of 0.03 kcal/mol. The minimum energy pathways (MEPs) for different Ne-H-He angles are calculated, and it is found that the MEP for 180° (linear) goes through the deepest potential energy well. Preliminary quantum dynamical studies are performed for the He + NeH(+) (v = 0-2, j = 0-3) → HeH(+) + Ne reaction in the 0.0-0.5 eV collision energy range. Quantum calculations are carried out using a time-dependent wave packet method within the centrifugal sudden approximation. Reaction probabilities exhibit strong oscillatory behavior arising because of the metastable [HeHNe](+). Vibrational excitation has been found to enhance the reaction cross sections.

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Section: Resultssupporting

confidence: 68%

Quantum Dynamical Study of the He + NeH⁺ Reaction on a New Analytical Potential Energy Surface

Koner

Panda

2013

J. Phys. Chem. A

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“…[17,18] and a quasi-classical trajectory method in Ref. [19]. The cross section for the process using both time-dependent and time-independent method was reported by Giri and Sathyamurthy [20].…”

Section: Fig 1 H −mentioning

confidence: 91%

Quantum-tunneling isotope-exchange reaction H2+D−→HD+H−

et al. 2018

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The tunneling reaction H2 + D − → HD + H − was studied in a recent experimental work at low temperatures (10, 19, and 23 K) by Endres et al., Phys. Rev. A 95, 022706 (2017). An upper limit of the rate coefficient was found to be about 10 −18 cm 3 /s. In the present study, reaction probabilities are determined using the ABC program developed by Skouteris et al., Comput. Phys. Commun. 133, 128 (2000). The probabilities for ortho-H2 and para-H2 in their ground rovibrational states are obtained numerically at collision energies above 50 meV with the total angular momentum J = 0-15 and extrapolated below 50 meV using a WKB approach. Thermally averaged rate coefficients for ortho-and para-H2 are obtained; the largest one, for ortho-H2 is about 3.1 × 10 −20 cm 3 /s, which agrees with the experimental results.

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“…Theoretical investigations of the collisions between H 2 and H – have been performed by classical and quantum mechanical methods. − Lately, Ayouz et al investigated the possibility of forming H 3 – by radiative association (RA) of H 2 and H – in low-temperature (<150 K) environments; for that reason, they developed a new PES, hoping it would be more accurate than the existing ones.…”

Section: Introductionmentioning

confidence: 99%

Reactive Scattering for Different Isotopologues of the H₃^– System: Comparison of Different Potential Energy Surfaces

Wang

Jaquet

2013

J. Phys. Chem. A

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Effect of reagent rotation on the integral cross-sections and isotopic branching of the reactions H−+HD and D−+HD

Cited by 9 publications

References 23 publications

Quantum Dynamical Study of the He + NeH⁺ Reaction on a New Analytical Potential Energy Surface

Quantum Dynamical Study of the He + NeH⁺ Reaction on a New Analytical Potential Energy Surface

Quantum-tunneling isotope-exchange reaction H2+D−→HD+H−

Reactive Scattering for Different Isotopologues of the H₃^– System: Comparison of Different Potential Energy Surfaces

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Effect of reagent rotation on the integral cross-sections and isotopic branching of the reactions H−+HD and D−+HD

Cited by 9 publications

References 23 publications

Quantum Dynamical Study of the He + NeH+ Reaction on a New Analytical Potential Energy Surface

Quantum Dynamical Study of the He + NeH+ Reaction on a New Analytical Potential Energy Surface

Quantum-tunneling isotope-exchange reaction H2+D−→HD+H−

Reactive Scattering for Different Isotopologues of the H3– System: Comparison of Different Potential Energy Surfaces

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Product

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About

Quantum Dynamical Study of the He + NeH⁺ Reaction on a New Analytical Potential Energy Surface

Quantum Dynamical Study of the He + NeH⁺ Reaction on a New Analytical Potential Energy Surface

Reactive Scattering for Different Isotopologues of the H₃^– System: Comparison of Different Potential Energy Surfaces