Dipole moment functions of the hydrogen halides

Ogilvie, J. F.; Rodwell, William R.; Tipping, R. H.

doi:10.1063/1.439950

Cited by 127 publications

(79 citation statements)

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“…The form of the function μ(R) was taken from calculations in [24] for hydrogen halides. We adopted the results for HBr, however we used the correct equilibrium dipole moment μ 0 and changed the coeffi cient c 1 such as to reproduce the correct value of the transition dipole moment for CH 3 Br μ 01 = 0.0336 au, obtained from the data on the intensities of infrared transitions [21].…”

Section: R-matrix Theory and Calculational Proceduresmentioning

confidence: 99%

Low-energy electron collisions with CH₃Br: the dependence of elastic scattering, vibrational excitation, and dissociative attachment on the initial vibrational energy

Braun

Fabrikant

Ruf

et al. 2007

J. Phys. B: At. Mol. Opt. Phys.

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Using the laser photoelectron attachment (LPA) method at an energy width of 1-2 meV, the Br − yield due to dissociative electron attachment to the molecule CH 3 Br has been measured over the energy range 1-180 meV at a gas temperature of 600 K. The data clearly exhibit the vibrational Feshbach resonance predicted by Wilde et al. (2000 J. Phys. B: At. Mol. Opt. Phys. 33 5479) and associated with the v 3 = 4 vibrational level of the C-Br stretch mode in the neutral molecule. We also report the dependence of the rate coeffi cient for Rydberg electron attachment (measured at high principal quantum numbers n ≈ 150) on gas temperature and fi nd an Arrhenius-type behavior compatible with the results of R-matrix calculations and with earlier fi ndings of electron swarm experiments. With the aim to stimulate experiments, we report absolute cross sections for elastic scattering and vibrationally inelastic scattering involving the C-Br stretch mode v 3 of CH 3 Br for several initial vibrational levels in the range v 3 = 0-4; they were obtained with R-matrix calculations based on the same potential input as that involved in the computations of the cross sections for dissociative attachment.

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Section: R-matrix Theory and Calculational Proceduresmentioning

confidence: 99%

Low-energy electron collisions with CH₃Br: the dependence of elastic scattering, vibrational excitation, and dissociative attachment on the initial vibrational energy

Braun

Fabrikant

Ruf

et al. 2007

J. Phys. B: At. Mol. Opt. Phys.

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“…The threshold exponent α(R) has been determined from the ab initio calculated dipole moment function of HCl [21].…”

Section: Generalization Of the Modelmentioning

confidence: 99%

Associative detachment, dissociative attachment, and vibrational excitation of HCl by low-energy electrons

1999

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“…For HBr 10,20 with μ = 0.937 D, κ = 5.35 × 10 8 cm −1 , and m = 1.65 × 10 −24 gr, we find that τ = 3.48 × 10 −25 s, whereas the time T = 2.20 × 10 −15 s, the collision duration, is so much longer than τ that the effect of CIE radiation on the trajectory should not be important.…”

Section: Discussionmentioning

confidence: 81%

“…(24), and substituting into the multi-exponential function, Eqs. (20) and (21), we obtain for the dipole as a function of time,…”

Section: Cie From the Multiexponential Fit And High-frequency Approximentioning

confidence: 99%

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Classical line shapes based on analytical solutions of bimolecular trajectories in collision induced emission. II. Reactive collisions

Reguera

Rawlings

Birnbaum

2013

The Journal of Chemical Physics

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The classical theory of collision induced emission (CIE) from pairs of dissimilar rare gas atoms was developed in Paper I [D. Reguera and G. Birnbaum, J. Chem. Phys. 125, 184304 (2006)] from a knowledge of the straight line collision trajectory and the assumption that the magnitude of the dipole could be represented by an exponential function of the inter-nuclear distance. This theory is extended here to deal with other functional forms of the induced dipole as revealed by ab initio calculations. Accurate analytical expression for the CIE can be obtained by least square fitting of the ab initio values of the dipole as a function of inter-atomic separation using a sum of exponentials and then proceeding as in Paper I. However, we also show how the multi-exponential fit can be replaced by a simpler fit using only two analytic functions. Our analysis is applied to the polar molecules HF and HBr. Unlike the rare gas atoms considered previously, these atomic pairs form stable bound diatomic molecules. We show that, interestingly, the spectra of these reactive molecules are characterized by the presence of multiple peaks. We also discuss the CIE arising from half collisions in excited electronic states, which in principle could be probed in photo-dissociation experiments. © 2013 AIP Publishing LLC. [http://dx

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Dipole moment functions of the hydrogen halides

Cited by 127 publications

References 47 publications

Low-energy electron collisions with CH₃Br: the dependence of elastic scattering, vibrational excitation, and dissociative attachment on the initial vibrational energy

Low-energy electron collisions with CH₃Br: the dependence of elastic scattering, vibrational excitation, and dissociative attachment on the initial vibrational energy

Associative detachment, dissociative attachment, and vibrational excitation of HCl by low-energy electrons

Classical line shapes based on analytical solutions of bimolecular trajectories in collision induced emission. II. Reactive collisions

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Dipole moment functions of the hydrogen halides

Cited by 127 publications

References 47 publications

Low-energy electron collisions with CH3Br: the dependence of elastic scattering, vibrational excitation, and dissociative attachment on the initial vibrational energy

Low-energy electron collisions with CH3Br: the dependence of elastic scattering, vibrational excitation, and dissociative attachment on the initial vibrational energy

Associative detachment, dissociative attachment, and vibrational excitation of HCl by low-energy electrons

Classical line shapes based on analytical solutions of bimolecular trajectories in collision induced emission. II. Reactive collisions

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Low-energy electron collisions with CH₃Br: the dependence of elastic scattering, vibrational excitation, and dissociative attachment on the initial vibrational energy

Low-energy electron collisions with CH₃Br: the dependence of elastic scattering, vibrational excitation, and dissociative attachment on the initial vibrational energy