Erratum: “Dissociative electron attachment to the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi mathvariant="normal">H</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi mathvariant="normal">O</mml:mi></mml:mrow></mml:math>molecule. II. Nuclear dynamics on coupled electronic surfaces within the local complex potential model” [Phys. Rev. A<b>75</b>, 012711 (2007)]

Haxton, Daniel J.; Rescigno, T. N.; McCurdy, C. William

doi:10.1103/physreva.76.049907

Phys. Rev. A

2007

DOI: 10.1103/physreva.76.049907

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Erratum: “Dissociative electron attachment to theH2Omolecule. II. Nuclear dynamics on coupled electronic surfaces within the local complex potential model” [Phys. Rev. A75, 012711 (2007)]

Daniel J. Haxton¹,

T. N. Rescigno²,

C. William McCurdy³

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Cited by 27 publications

(50 citation statements)

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“…Recent dynamical studies [1] have shown that DEA to fundamental polyatomic systems can exhibit complex electronic and nuclear dynamics involving symmetry breaking target deformations [2] and, in some cases, conical intersections [3,4]. Mechanistic studies of the DEA process may give insight into their behavior in the condensed phase [5] and in biological environments [6].…”

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Dissociative electron attachment to carbon dioxide via the 8.2 eV Feshbach resonance

Slaughter

Adaniya

Rescigno

et al. 2011

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

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Momentum imaging experiments on dissociative electron attachment (DEA) to CO2 are combined with the results of ab initio calculations to provide a detailed and consistent picture of the dissociation dynamics through the 8.2 eV resonance, which is the major channel for DEA in CO2. The present study resolves several puzzling misconceptions about this system. PACS numbers: 34.80.HtNegative ion resonances are ubiquitous in low-energy electron-molecule collisions and provide an efficient vehicle for the transfer of electronic energy to nuclear motion either through vibrational excitation or dissociative electron attachment, the latter process resulting in the formation of both charged and neutral fragments. Recent dynamical studies [1] have shown that DEA to fundamental polyatomic systems can exhibit complex electronic and nuclear dynamics involving symmetry breaking target deformations [2] and, in some cases, conical intersections [3,4]. Mechanistic studies of the DEA process may give insight into their behavior in the condensed phase [5] and in biological environments [6].Carbon dioxide offers an interesting case in point. The inverse of DEA to CO 2 , i.e. associative detachment, is thought to be important in the catalytic oxidation of CO on a metal surface [7]. In light of its fundamental importance to the understanding of such processes, it is noteworthy that the electronic structure of CO 2 and its metastable anions has not been completely characterized. Most of the extant literature on low-energy electron-CO 2 scattering deals with the short-lived 2 Π u shape resonance near 4 eV, which provides the dominant mechanism for vibrational excitation, while experimental studies of DEA to CO 2 [8][9][10][11][12][13][14] have focused mainly on total cross sections and their dependence on electron energy and ion kinetic energy release. The 2 Π u resonance also feeds the CO( 1 Σ + ) + O − ( 2 P) DEA channel whose thermodynamic threshold lies at 3.99 eV. Scattering calculations [15] show that the 2 Π u resonance becomes sharper and finally electronically bound as the CO bonds are increased along the symmetric stretching coordinate. It is also known that the CO − 2 ion becomes stable upon bending. It was a long-held belief [16][17][18] [5,21], the 2 Π u resonance accounts for the other two states, then we are led to the puzzle whose resolution is a subject of this Letter. The dominant DEA channel in CO 2 is observed at 8.2 eV. Since this energy is less than the 10.0 eV required to produce electronically excited CO* + O − , the 8.2 eV resonance must necessarily result in electronic ground-state products. So how is this possible when, according to current thinking, all three states arising from this asymptote have already been accounted for? The early theoretical work of Claydon et al.[21] and England et al. [22] assigned the 8.2 eV peak to a 2 Σ + g shape resonance. This assignment has since been disputed. Srivastava and Orient [13], having found little or no dependence of the 8.2 eV DEA peak on vibrational excitation of the...

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Dissociative electron attachment to carbon dioxide via the 8.2 eV Feshbach resonance

Slaughter

Adaniya

Rescigno

et al. 2011

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

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“…is a resonant process that involves the capture of a free electron into a transient negative ion state which subsequently dissociates to produce neutral and ionic fragments. Previous experimental [1][2][3][4][5][6][7][8][9][10] and theoretical studies [11][12][13][14][15][16][17][18][19] [9] observed the opening of the lower three-body channel, as discerned through the kinetic energy distribution of the O − fragment. However, because of the large O atom/H 2 mass ratio, such a measurement is difficult and a quantitative experimental determination of the final-state branching ratios among the two-and three-body breakup channels has yet to be published.…”

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“…2b. We note that the H 2 obtained for this resonance is produced in high rovibrational states, with low kinetic energy release [19].…”

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confidence: 99%

“…As in our previous calculations of the two-body cross sections [19], we used the diabatized 2 A 1 and 2 B 2 surfaces that account for the conical intersection between these states. The nuclear wave equation, Eq.…”

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confidence: 99%

“…As in our earlier studies [15,19], the two-body cross sections were obtained from the outgoing flux projected onto the bound rovibrational states of OH or H 2 . For the present study, we have fully converged the H − + OH Jacobi coordinate calculations for DEA via the 2 B 2 state and may now better resolve the branching ratio between H − + OH ( 2 Σ) and H − + OH (X 2 Π).…”

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confidence: 99%

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Three-body breakup in dissociative electron attachment to the water molecule

2008

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We report the results of ab initio calculations on dissociative electron attachment (DEA) to water that demonstrate the importance of including three-body breakup in the dissociation dynamics. While three-body breakup is ubiquitous in the analogous process of dissociative recombination, its importance in low-energy dissociative electron attachment to a polyatomic target has not previously been quantified. Our calculations, along with our earlier studies of DEA into two-body channels, indicate that three-body breakup is a major component of the observed O − cross section. The local complex potential model provides a generally accurate picture of the experimentally observed features in this system, reproducing some quantitatively, others qualitatively, and one not at all.PACS numbers: 03.65. Nk, 34.80.Ht Dissociative electron attachment (DEA) to the water molecule, [9] observed the opening of the lower three-body channel, as discerned through the kinetic energy distribution of the O − fragment. However, because of the large O atom/H 2 mass ratio, such a measurement is difficult and a quantitative experimental determination of the final-state branching ratios among the two-and three-body breakup channels has yet to be published.There is strong reason to believe that three-body breakup is important for describing DEA leading to O − production. In particular, examination of the shape of the 2 A 1 surface suggests that three-body breakup may be the key to describing O − production via this resonance. The 2 A 1 (1 2 A ′ ) electronic surrface slopes downward toward linear H-O-H geometry and is dissociative along the OH bonds. It provides a path for symmetric dissociation of the OH bonds to produce O − + H + H, but also slopes downward toward the H − + OH asymptotes. Similarly, the 2 B 2 diabatic surface, which equals the 2 B 2 adiabatic surface for C 2v geometries, provides a path toward symmetric dissociation through the conical intersection with the 2 A 1 state. Symmetric dissociation of the 2 B 2 state from the equilibrium geometry of the neutral leads to the O − + H + H three-body asymptote.Our methodology is very similar to that used in our previous calculations, so we provide only a brief summary

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Dynamics of the dissociative electron attachment in H2O and D2O: The A1 resonance and axial recoil approximation#

2012

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The dynamics of the formation and decay of negative ion resonance of A 1 symmetry at 8.5 eV electron energy in the dissociative electron attachment (DEA) process in H 2 O and D 2 O are investigated using the velocity slice imaging technique. While the highest energy hydride ions formed by DEA show angular distributions characteristic to the A 1 symmetry, those formed with low-kinetic energy show considerably different angular distributions indicating changes in the orientation of the dissociating bond due to bending mode vibrations. Our observations are quite different from the recently reported measurements, but consistent with the fully quantum calculations.

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Erratum: “Dissociative electron attachment to theH2Omolecule. II. Nuclear dynamics on coupled electronic surfaces within the local complex potential model” [Phys. Rev. A75, 012711 (2007)]

Cited by 27 publications

References 0 publications

Dissociative electron attachment to carbon dioxide via the 8.2 eV Feshbach resonance

Dissociative electron attachment to carbon dioxide via the 8.2 eV Feshbach resonance

Three-body breakup in dissociative electron attachment to the water molecule

Dynamics of the dissociative electron attachment in H2O and D2O: The A1 resonance and axial recoil approximation#

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