Higher lying resonances in low-energy electron scattering with
carbon monoxide*

Dora, Amar; Tennyson, Jonathan; Chakrabarti, Kalyan

doi:10.1140/epjd/e2016-70124-7

Cited by 14 publications

(11 citation statements)

References 92 publications

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“…But, in the current studies we observed presence of the two small forward peaks ( Figure 3) for the ions created due to process I and concluded that the coherent interference is not present. In a recent R-matrix calculation Dora et al [13] observed the presence of only a single Σ resonant state around the studied energy range. Furthermore, in recent momentum imaging studies Gope et al [8] also observed the involvement of Σ and Π TNI states and absence of coherent interference.…”

Section: Resultsmentioning

confidence: 92%

Dissociative electron attachment to CO molecule probed by velocity slice imaging technique

Nag

Nandi

2017

J. Phys.: Conf. Ser.

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Abstract. We have studied dissociative electron attachment to CO molecule using the well-established velocity slice imaging spectrometer. We have conclusively determined the symmetries of the TNI states involved in both the channels producing O − ions. In contrast to a recent report, we observed additional forwards lobes in the angular distribution data and we claim there is no need to invoke coherent interference between different states as introduced previously. Recent R-matrix calculations and momentum imaging study by other groups strongly support our claims.

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Section: Resultsmentioning

confidence: 92%

Dissociative electron attachment to CO molecule probed by velocity slice imaging technique

Nag

Nandi

2017

J. Phys.: Conf. Ser.

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“…In our recent attempt [25] to study the higher lying resonances in CO, our best model, close-coupling method with 50 target states represented using a cc-pVTZ basis set, found only one 2 Σ + resonance at 12.9 eV in addition to the lowlying 2 Π at 1.7 eV. In this study, we report on a similar fixed-nuclei calculation but with a much larger cc-pV6Z basis set.…”

Section: Introductionmentioning

confidence: 73%

“…As in the previous paper [25] (hereafter referred as paper-I), here we report on R-matrix calculation at the equilibrium geometry of CO, R eq = 2.1323 a 0 . As mentioned above, we use the UK molecular R-matrix codes (also called UKRmol codes) [26,27,33] for the scattering calculations.…”

Section: Calculation and Resultsmentioning

confidence: 99%

Electron Collisions with CO Molecule: An R-Matrix Study Using a Large Basis Set

Dora

Tennyson

2019

Springer Proceedings in Physics

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Fixed-nuclei R-matrix calculations are performed at the equilibrium geometry of carbon monoxide using the very large cc-pV6Z Gaussian basis set. Results from a close-coupling model involving 27 low-lying target states indicate the presence of three 2 Σ + resonances at 10.1 eV (width 0.1 eV), 10.38 eV (0.0005 eV) and 11.15 eV (0.005 eV), a 2 ∆ resonance at 13.3 eV (0.1 eV) and two 2 Π resonances at 1.9 eV (1.3 eV) and 12.8 eV (0.1 eV). These new results are in very good agreement with many experimental studies but in contrast to a previous calculation using a smaller cc-pVTZ basis set where we found only one 2 Σ + resonances at 12.9 eV. This is the first time that any theoretical study has reported these high lying 2 Σ + resonances in agreement to experiment and reported detection of a 2 ∆ resonance. Total, elastic and electronic excitation cross sections of CO by electron impact are also presented.

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“…To avoid this region the time-delay calculation is started at some energy above a threshold (default 0.05 eV). We note that this can cause problems with Feshbach resonances which lie very close to their parent target state [22]. Furthermore, for charged systems, when approaching a threshold from below, the width of the Rydberg states converging on the threshold above becomes increasingly narrow.…”

Section: Methodsmentioning

confidence: 91%

TIMEDELn: A programme for the detection and parametrization of overlapping resonances using the time-delay method

Little

Tennyson

Plummer

et al. 2017

Computer Physics Communications

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TIMEDEL implements the time-delay method of determining resonance parameters from the characteristic Lorentzian form displayed by the largest eigenvalues of the time-delay matrix. TIMEDEL constructs the time-delay matrix from input K-matrices and analyses its eigenvalues. This new version implements multiresonance fitting and may be run serially or as a high performance parallel code with three levels of parallelism. TIMEDEL takes K-matrices from a scattering calculation, either read from a file or calculated on a dynamically adjusted grid, and calculates the time-delay matrix. This is then diagonalized, with the largest eigenvalue representing the longest time-delay experienced by the scattering particle. A resonance shows up as a characteristic Lorentzian form in the timedelay: the program searches the time-delay eigenvalues for maxima and traces resonances when they pass through different eigenvalues, separating overlapping resonances. It also performs the fitting of the calculated data to the Lorentzian form and outputs resonance positions and widths. Resonances are identified by peaks in the largest few eigenvalues of the time-delay matrix. Reasons for the new version:2 TIMEDEL includes a new procedure for fitting multiple overlapping resonances. It has also been parallelized to allow studies of complex systems (atoms and molecules) and generation of bulk data. Summary of revisions:TIMEDEL analyses the largest eigenvalues of the time-delay matrix and identifies those with resonance features which are then separated and fitted [6]. It has been modularized with calls to external libraries and user supplied routines abstracted for ease of modification. It has been parallelized, with a choice of a specific module allowing multi-level parallel structures or serial execution if preferred. It can run bulk simulations of 'similar but different' calculations (for example, varying fixed-nuclear geometries). Restrictions:When 'target' energies are calculated or supplied, the energy of the incident particle (electron) is currently defined with respect to the lowest supplied target energy (the ground state), although an expert user or developer would be able to modify this. Unusual features:TIMEDEL can be run from a user-supplied file for K-matrices or can be implemented to generate these as required. Additional comments:TIMEDEL has been implemented as part of the UKRMol suite of codes [7]. Running time:The actual time spent in TIMEDEL is short: however adaptive grid run times are dominated by the job-dependent time taken to generate the K-matrices (in user supplied routines). The parallelization framework over related calculations, energy sub-ranges and K-matrix generation compensates for this.

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Higher lying resonances in low-energy electron scattering with carbon monoxide*

Cited by 14 publications

References 92 publications

Dissociative electron attachment to CO molecule probed by velocity slice imaging technique

Dissociative electron attachment to CO molecule probed by velocity slice imaging technique

Electron Collisions with CO Molecule: An R-Matrix Study Using a Large Basis Set

TIMEDELn: A programme for the detection and parametrization of overlapping resonances using the time-delay method

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