Hydrogen abstraction by fluorine atoms: F + HX and F + DX (X = I, Br, Cl)

Würzberg, Elhanan; Grimley, A. J.; Houston, Paul L.

doi:10.1016/0009-2614(78)85529-8

Cited by 44 publications

(19 citation statements)

References 25 publications

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“…1 There have been extensive experimental investigations 2-10 on the title reaction and most of them have focused on the determination of the thermal rate constants, 2, 3, 5-9 as well as rovibrational distributions of the product HF molecule. 3,4,7,10 For instance, Wurzberg and Houston 5,8 measured the absolute rate constant in the range from 195 to 373 K and found a remarkable nonlinear Arrhenius temperature dependence of the rate constant. Ding et al 3 presented the first measurements of the nascent HF ro-vibrational distribution under thermal conditions by means of IR chemiluminescience at 300 K and 1700 K. In 2007, Zolot and Nesbitt 10 have determined the vibrational and rovibrational distribution of the product HF under rigorous single collision energy of 4.3 kcal/mol with the high resolution direct absorption IR laser spectroscopy techniques.…”

Section: Introductionmentioning

confidence: 99%

Influence of collision energy and reagent rotation on the cross sections and product polarizations of the reaction F+ HCl

Duan

Qiu

2012

The Journal of Chemical Physics

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Quasiclassical trajectory calculations have been carried out for the F+HCl reaction in three dimensions on a recent DHSN PES of the ground 1 2 A electronic state [M. P. Deskevich, M. Y. Hayes, K. Takahashi, R. T. Skodje, and D. J. Nesbitt, J. Chem. Phys. 124, 224303 (2006)]. The effects of the collision energy and the reagent initial rotational excitation on the cross sections and product polarization are studied for the v = 0 and j ≤ 10 states of HCl over a wide collision energy range. It has been found that either the collision energy or the HCl rotational excitation increase remarkably reaction cross sections. The QCT-calculated integral cross sections are in good agreement with previous QM results. A detailed study on product polarization for the title reaction is also performed. The calculated results show that the product rotational angular momentum j is not only aligned, but also oriented along the direction perpendicular to the scattering plane. The orientation of the HF product rotational angular momentum vector j depends very sensitively on the collision energy and also affected by the reagent rotation. The theoretical findings and especially the roles of the collision energy and initial rotational momentum on the product polarization are discussed and reasonably explained by the HLH mass combination, the property of the PES, as well as the reactive mechanism.

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Section: Introductionmentioning

confidence: 99%

Influence of collision energy and reagent rotation on the cross sections and product polarizations of the reaction F+ HCl

Duan

Qiu

2012

The Journal of Chemical Physics

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“…Experimentalists, have focused on the determination of thermal rate constants. Wurzberg et al 10,11 and Moore et al 12 measured absolute rate constants in the temperature range 195-373 K and 195-294 K, respectively, using laser photolysis techniques. The measured thermal rate constants were found to follow a non-Arrhenius behavior over the studied temperature range.…”

Section: Introductionmentioning

confidence: 99%

“…The title reaction has been the subject of many theoretical [1][2][3][4][5][6][7][8][9] and experimental [10][11][12] studies. Experimentalists, have focused on the determination of thermal rate constants.…”

Section: Introductionmentioning

confidence: 99%

Accurate quantum wave packet calculations for the F + HCl → Cl + HF reaction on the ground 12A′ potential energy surface

Bulut

Kłos

Alexander

2012

The Journal of Chemical Physics

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“…The X-HF [145][146][147][148][149][150] and X-HCN [151][152][153] PES have also been studied in collision experiments. Recently, strong rotational enhancement has been described for the F + HCl reaction [150,154].…”

Section: A Complexes Containing Halogen Atomsmentioning

confidence: 99%

Spectroscopy of free radicals and radical containing entrance-channel complexes in superfluid helium nanodroplets

Küpper¹,

Merritt²

2007

International Reviews in Physical Chemistry

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The spectroscopy of free radicals and radical containing entrance-channel complexes embedded in superfluid helium nano-droplets is reviewed. The collection of dopants inside individual droplets in the beam represents a micro-canonical ensemble, and as such each droplet may be considered an isolated cryo-reactor. The unique properties of the droplets, namely their low temperature (0.4 K) and fast cooling rates (∼ 10 16 K s −1 ) provides novel opportunities for the formation and high-resolution studies of molecular complexes containing one or more free radicals. The production methods of radicals are discussed in light of their applicability for embedding the radicals in helium droplets. The spectroscopic studies performed to date on molecular radicals and on entrance / exitchannel complexes of radicals with stable molecules are detailed. The observed complexes provide new information on the potential energy surfaces of several fundamental chemical reactions and on the intermolecular interactions present in open-shell systems. Prospects of further experiments of radicals embedded in helium droplets are discussed, especially the possibilities to prepare and study high-energy structures and their controlled manipulation, as well as the possibility of fundamental physics experiments.

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Hydrogen abstraction by fluorine atoms: F + HX and F + DX (X = I, Br, Cl)

Cited by 44 publications

References 25 publications

Influence of collision energy and reagent rotation on the cross sections and product polarizations of the reaction F+ HCl

Influence of collision energy and reagent rotation on the cross sections and product polarizations of the reaction F+ HCl

Accurate quantum wave packet calculations for the F + HCl → Cl + HF reaction on the ground 12A′ potential energy surface

Spectroscopy of free radicals and radical containing entrance-channel complexes in superfluid helium nanodroplets

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