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

Čı́žek, M.; Horáček, J.; Domcke, Wolfgang

doi:10.1103/physreva.60.2873

Cited by 53 publications

(33 citation statements)

References 36 publications

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“…The model ofČížek et al agreed with experiment better even though they fully adopted the short-range part of the nonlocal resonance model of Domcke and Mündel [20]. Better agreement was obtained both for the shape of the DA bands and for the VE functions [21]. Additionally, the model ofČížek et al predicted features in the AD spectra that were confirmed by the experiment [11] and even very fine details (outer well resonances and boomerang structures) in the VE spectra.…”

Section: Introductionmentioning

confidence: 79%

“…It described qualitatively all the features observed in various cross sections. This model has been improved byČížek et al [21] by adding the dependence of the dipole-modified threshold exponent on the internuclear distance and determining the long-range part of the HCl − potential-energy function from accurate ab initio calculations. The model ofČížek et al agreed with experiment better even though they fully adopted the short-range part of the nonlocal resonance model of Domcke and Mündel [20].…”

Section: Introductionmentioning

confidence: 99%

“…Throughout this paper we will refer to this model as the DMHC model (in Ref. [21] this model was denoted as DMHC-2).…”

Section: Introductionmentioning

confidence: 99%

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Electron scattering in HCl: An improved nonlocal resonance model

Fedor¹,

Winstead

McKoy

et al. 2010

Phys. Rev. A

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We present an improved nonlocal resonance model for electron-HCl collisions. The short-range part of the model is fitted to ab initio electron-scattering eigenphase sums calculated using the Schwinger multichannel method, while the long-range part is based on the ab initio potential-energy curve of the bound anion HCl − . This model significantly improves the agreement of nonlocal resonance calculations with recent absolute experimental data on dissociative electron attachment cross sections for HCl and DCl. It also partly resolves an inconsistency in the temperature effect in dissociative electron attachment to HCl present in the literature. Finally, the present model reproduces all qualitative structures observed previously in elastic scattering and vibrational-excitation cross sections.

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Section: Introductionmentioning

confidence: 79%

Section: Introductionmentioning

confidence: 99%

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Electron scattering in HCl: An improved nonlocal resonance model

Fedor¹,

Winstead

McKoy

et al. 2010

Phys. Rev. A

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“…It is known that the local theory for DEA fails in the case of a broad shape resonance with a typical example of low-energy DEA to the H 2 molecule [10,12] driven by a very broad 2 u resonance. A similar situation is observed in the case of hydrogen halides [13][14][15] where, in addition to the effect of the broad resonance, the long-range dipolar interaction strongly affects the DEA dynamics which cannot be described by the local theory. On the other hand, in the case of a relatively narrow resonance at not very low energies and in the absence of a strong long-range interaction, the local theory was demonstrated to be very successful.…”

Section: Introductionmentioning

confidence: 77%

“…Application of this method leads to the FC transition point R v defined by Eq. (13). Although the FC point is complex, we will neglect again its imaginary part that introduces a small error for narrow resonances.…”

Section: Nonlocal Theory: Comparison With Fmentioning

confidence: 99%

Dissociative electron attachment to halogen molecules: Angular distributions and nonlocal effects

Fabrikant

2016

Phys. Rev. A

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Potential energy barriers for dissociative attachment to HF.HF and HCl.HCl: Ab initio study

Rauk

2003

Int J of Quantum Chemistry

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has been investigated by theoretical calculations at MP2 and CCSD(T) levels with large basis sets. Transition structures (TSs) for the loss of an H atom and formation of the FHF Ϫ and ClHCl Ϫ anions were located by analytic methods. Initial electron attachment to HF.HF dimer occurs without activation and yields a dipole-bound anion state (DBS) as shown previously. Reaction (1) is endothermic by 65.8 kJ/mol at the CCSD(T)/augcc-pVDZ level. An intermediate ion-induced dipole complex between H ⅐ and FHF Ϫ is reached from the DBS over a potential barrier of 66.6 kJ/mol. Analysis of the charge distribution as a function of the distance to the departing H ⅐ reveals that the diffuse DBS collapses to a much more compact valence configuration prior to the TS being reached. In the valence configuration, the electron occupies the * orbital of the terminal HOF bond. DA to HCl.HCl differs from the fluorine case in several important respects. HCl.HCl does not form a DBS. Rather, electron attachment occurs by direct insertion into the * orbital of the terminal HOCl bond with an activation energy of 20.3 kJ/mol. As in the fluorine case, electron capture occurs before the TS. The electron density collapses to a valence configuration when the HOCl bond is stretched to about 1.45 Å, intermediate between that in the neutral dimer, 1.28 Å, and in the TS to DA, 1.57 Å. A "T-shaped" ion-induced dipole complex, bound by about 2 kJ/mol, lies between the TS and the separated H atom and ClHCl Ϫ anion products. With respect to DA, the chlorine system is intermediate between the fluorine system and the previously reported bromine system. The latter was found to undergo DA with a 0.0-kJ/mol barrier.

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

Abstract: An improved nonlocal resonance model for electron-HCl collisions is con-

Cited by 53 publications

References 36 publications

Electron scattering in HCl: An improved nonlocal resonance model

Electron scattering in HCl: An improved nonlocal resonance model

Dissociative electron attachment to halogen molecules: Angular distributions and nonlocal effects

Potential energy barriers for dissociative attachment to HF.HF and HCl.HCl: Ab initio study

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