Product polarization distribution: Stereodynamics of the reactions Cl+CH4→HCl+CH3 and Cl+CD4→DCl+CD3

Liu, Yufang; Liu, Zhenzhong; Lv, Guangshen; Jiang, Lijuan; Sun, Jinfeng

doi:10.1016/j.cplett.2006.03.059

Cited by 9 publications

(6 citation statements)

References 32 publications

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“…There have been numerous theoretical studies of the Cl + CH 4 reaction and its reverse 5–30 . Duncan and Truong reported a direct ab initio dynamics study of thermal and vibrationally state‐selected rates of this reaction 5 .…”

Section: Introductionmentioning

confidence: 99%

“…Based on a vibrationally diabatic model, they concluded that there is a significant enhancement in reaction rate when the CH 4 symmetric stretching mode is excited, which is subsequently confirmed by a recent experiment 31 . Several other potential energy surfaces (PESs) have been produced, 7–14 and used in quasiclassical trajectory studies (QCT) 11,14–17 and reduced dimensionality quantum dynamics calculations 8,9,18–21 . In addition, there have been direct dynamics calculations on this system 22,23 and numerous calculations based on variational transition state theory 6,7,10,14,24,25,27,29,30 …”

Section: Introductionmentioning

confidence: 99%

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Crossed‐Beam and Quantum Dynamics Studies of the Reaction Cl + CHD₃

Nyman

Zhou

Zhang

et al. 2007

Israel Journal of Chemistry

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The ground‐state reaction of Cl + CHD3 was studied with joint experimental and theoretical efforts. Experiments were performed under crossed‐beam conditions using a time‐sliced velocity imaging detection method. By taking the images over the energy range of chemical significance—from threshold to about 9 kcal/mol—the reactive excitation functions as well as the dependence of product angular distributions and of the energy disposal on initial collision energies were obtained for both isotopic product channels. Theoretically, reduced dimensionality quantum dynamics calculations were performed for the HCl + CD3 channel, and the results are in excellent agreement with experimental findings. Comparisons with previously reported results on Cl + CH4/CD4, both experimental and theoretical, were also made to gain deeper insights into the dynamics of this benchmark atom + polyatomic reaction.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Crossed‐Beam and Quantum Dynamics Studies of the Reaction Cl + CHD₃

Nyman

Zhou

Zhang

et al. 2007

Israel Journal of Chemistry

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“…The H abstraction from CH 4 by Cl-atom is a major Cl-radical depletion mech-anism in the atmosphere, and has therefore been widely studied both theoretically [47,66,67,[84][85][86][87][88][89][90] and experimentally [67,89,[91][92][93][94][95]. Studies have been mainly on the ground electronic state reaction.…”

Section: Several Quantum Scattering Calculations On Reactions Of Othementioning

confidence: 99%

Quantum Scattering and Semiclassical Transition State Theory Calculations on Chemical Reactions of Polyatomic Molecules in Reduced Dimensions

Greene

Xiao

Clary

2018

Advances in Chemical Physics

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“…The reaction of CH 4 and its isotopologues with Cl is of fundamental importance in atmospheric and combustion chemistry. It has been extensively investigated both experimentally − and theoretically; − in particular, there have been studies of state-to-state and thermal rate coefficients, kinetic isotope effects, state-to-state and full differential/integral cross sections, and spin–orbit effects.…”

Section: Introductionmentioning

confidence: 99%

Angular Scattering Dynamics of the CH₄ + Cl → CH₃ + HCl Reaction Using Nearside–Farside, Local Angular Momentum, and Resummation Theories

2015

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The differential cross section (DCS) for the CH4 + Cl → CH3 + HCl reaction is studied at six total energies where all of the species are in their ground states. The scattering (S) matrix elements have been calculated by the rotating line umbrella method for a dual-level ab initio analytic potential energy surface. We make the first application to this reaction of nearside-farside (NF) and local angular momentum (LAM) techniques, including resummation orders (r) of 0, 1, 2, and 3 for the partial-wave series representation of the full scattering amplitude. We find that resummation usually cleans the NF r = 0 DCSs of unphysical oscillations, especially at small angles. This cleaning effect is typically most pronounced when changing from no resummation (r = 0) to r = 1; further resummations from r = 1 to r = 2 and from r = 2 to r = 3 have smaller effects. The NF DCS analyses show that the reaction is N-dominated at sideward and large angles, whereas at small angles there are oscillations caused by NF interference. The NF LAM analysis provides consistent and complementary information, in particular for the total angular momenta that contribute to the reaction at different scattering angles. The NF analyses also provide justification for simpler N-dominant dynamical theories such as the semiclassical optical model, which provides an explanation for the distorted mirror image effect for the moduli of the S matrix elements and the DCSs, as well as the use of a hard-sphere DCS over limited angular ranges.

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Product polarization distribution: Stereodynamics of the reactions Cl+CH4→HCl+CH3 and Cl+CD4→DCl+CD3

Cited by 9 publications

References 32 publications

Crossed‐Beam and Quantum Dynamics Studies of the Reaction Cl + CHD₃

Crossed‐Beam and Quantum Dynamics Studies of the Reaction Cl + CHD₃

Quantum Scattering and Semiclassical Transition State Theory Calculations on Chemical Reactions of Polyatomic Molecules in Reduced Dimensions

Angular Scattering Dynamics of the CH₄ + Cl → CH₃ + HCl Reaction Using Nearside–Farside, Local Angular Momentum, and Resummation Theories

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Product polarization distribution: Stereodynamics of the reactions Cl+CH4→HCl+CH3 and Cl+CD4→DCl+CD3

Cited by 9 publications

References 32 publications

Crossed‐Beam and Quantum Dynamics Studies of the Reaction Cl + CHD3

Crossed‐Beam and Quantum Dynamics Studies of the Reaction Cl + CHD3

Quantum Scattering and Semiclassical Transition State Theory Calculations on Chemical Reactions of Polyatomic Molecules in Reduced Dimensions

Angular Scattering Dynamics of the CH4 + Cl → CH3 + HCl Reaction Using Nearside–Farside, Local Angular Momentum, and Resummation Theories

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Product

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About

Crossed‐Beam and Quantum Dynamics Studies of the Reaction Cl + CHD₃

Crossed‐Beam and Quantum Dynamics Studies of the Reaction Cl + CHD₃

Angular Scattering Dynamics of the CH₄ + Cl → CH₃ + HCl Reaction Using Nearside–Farside, Local Angular Momentum, and Resummation Theories