Resonant enhanced electron impact dissociation of molecules

Slaughter, Daniel; Adaniya, Hidehito; Rescigno, T. N.; Haxton, Daniel J.; McCurdy, C. William; Belkacem, A.; Larson, Åsa; Orel, A. E.

doi:10.1088/1742-6596/388/1/012016

Cited by 5 publications

(3 citation statements)

References 16 publications

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“…A recent study by Slaughter et al (2012) identified the signature of a shape resonance of 3 u symmetry among the many Feshbach resonances in their electron -O + 2 collision calculations. We therefore undertook a search for similar structures in molecular nitrogen.…”

Section: Potential Energy Curves Quantum Defects and Shape Resonancesmentioning

confidence: 99%

An R-matrix study of singlet and triplet continuum states of N₂

Little

Tennyson

2014

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

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A systematic calculation of the positions and widths of the resonances converging on the first two excited states of N + 2 (A 2 u and B 2 + u ) is presented. A closely-spaced grid of geometries is used to give continuous resonance curves without the need for curve fitting. Three methods, fitting the eigenphase sum, the time-delay method and the R-matrix specific QB method, are tested. Fits to the longest three time-delays are found to give the most reliable and complete determination of the resonance parameters. The low excitation energies of the A and B ion states results in complex resonance features with many avoided crossings leading to pronounced structures in both the resonance curves and the associated widths. The resonance curves likely to be important for dissociative recombination are identified. Their positions generally agree well with the calculations of Guberman, although in some cases their widths are narrower. Full data on all curves is provided.

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Section: Potential Energy Curves Quantum Defects and Shape Resonancesmentioning

confidence: 99%

An R-matrix study of singlet and triplet continuum states of N₂

Little

Tennyson

2014

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

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“…Other CPESs were calculated in a fashion similar to the strategy employed in ref , in which the two components, real and imaginary, of the CPES are calculated by two separate techniques. For example in refs − the real part was approximated via a configuration-interaction calculation, while the imaginary part (the width) was extracted from complex Kohn scattering calculations. Another example is the Fano-ADC-Stieltjes approach, in which the real part is calculated by algebraic diagrammatic construction scheme up to second order [ADC(2)] and the decay rates by using the Fano theory of resonances. , Alternatively, CPESs were also calculated by CAPs within ADC(2) (where the two complex parts were treated concurrently). , With everything considered, ab initio CPES are not abundant.…”

Section: Introductionmentioning

confidence: 99%

Polyatomic ab Initio Complex Potential Energy Surfaces: Illustration of Ultracold Collisions

Bhattacharya

Ben‐Asher

Haritan

et al. 2017

J. Chem. Theory Comput.

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Resonances are metastable states that decay after a finite period of time. These states play a role in many physical processes. For example, in recent cold collision experiments, autoionization from a resonance state was observed. Complementing such observations with theory provides insight into the reaction dynamics under study. Theoretical investigation of autoionization processes is enabled via complex potential energy surfaces (CPESs), where the real and imaginary parts, respectively, provide the energy and decay rate of the system. Unfortunately, calculation of ab initio polyatomic CPESs are cumbersome; hence, they are not in abundance. Here, we present an ab initio polyatomic CPES utilizing a recently developed approach, which makes such calculations feasible. This CPES helps interpret the autoionization process observed in the He(2S) + H collision. From the behavior of the calculated CPES we can conclusively determine the nature of the autoionization process. Moreover, this CPES was used to generate reaction rates for the collision of He with ortho- and para-H. These reaction rates are obtained from first principles. The results show a remarkable agreement with the cold collision experimental measurements, which demonstrates the robustness of our method. Hereby, we provide a computational tool for designing and interpreting new types of experiments that involve resonance states, e.g., in nucleobase damages (DNA or RNA) or in interatomic (intermolecular) Coulombic decay.

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“…Similarly, the kinetic energy distribution measurements were calibrated using the kinetic energy of the oxygen anions from O 2 at the same resonance energy [23]. Additionally, both calibrations were confirmed by measuring the O − ion kinetic energy from DEA to CO 2 at 8.2 eV [24].…”

Section: Experimental and Computational Methodologymentioning

confidence: 93%

Dissociative electron attachment studies of gas-phase acetic acid using a velocity map imaging technique

Chakraborty,

Kharchilava,

Carmichael

et al. 2023

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

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Advancing instrumentation to explore dissociative electron attachment studies allows previously unattainable information to be acquired. Using a newly-constructed velocity map imaging spectrometer, we revisited a study on dissociative electron attachment to gas-phase acetic acid. We discuss possible fragmentation channels and compared the corresponding ion yields with previous high-electron energy resolution results. We focus on the channels occurring at higher energies, particularly near 10 eV, and calculate their thermodynamic thresholds. Moreover, we expand previous studies and perform velocity-slice imaging near the 10 eV resonance to obtain the kinetic energy distribution of the fragment ions.

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Resonant enhanced electron impact dissociation of molecules

Cited by 5 publications

References 16 publications

An R-matrix study of singlet and triplet continuum states of N₂

An R-matrix study of singlet and triplet continuum states of N₂

Polyatomic ab Initio Complex Potential Energy Surfaces: Illustration of Ultracold Collisions

Dissociative electron attachment studies of gas-phase acetic acid using a velocity map imaging technique

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Resonant enhanced electron impact dissociation of molecules

Cited by 5 publications

References 16 publications

An R-matrix study of singlet and triplet continuum states of N2

An R-matrix study of singlet and triplet continuum states of N2

Polyatomic ab Initio Complex Potential Energy Surfaces: Illustration of Ultracold Collisions

Dissociative electron attachment studies of gas-phase acetic acid using a velocity map imaging technique

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An R-matrix study of singlet and triplet continuum states of N₂

An R-matrix study of singlet and triplet continuum states of N₂