A theoretical study on e--CO elastic collision using the configuration interaction method to describe the target

Martins, M.; Maniero, A M; Machado, L. E.; Vianna, J. D. M.

doi:10.1590/s0103-97332005000600006

Cited by 2 publications

References 29 publications

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

Dora

Tennyson

Chakrabarti³

2016

Eur. Phys. J. D

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Abstract. R-matrix calculations on electron collisions with CO are reported whose aim is to identify any higher-lying resonances above the well-reported and lowest 2 Π resonance at about 1.6 eV. Extensive tests with respect to basis sets, target models and scattering models are performed. The final results are reported for the larger cc-pVTZ basis set using a 50 state close-coupling (CC) calculation. The BreitWigner eigenphase sum and the time-delay methods are used to detect and fit any resonances. Both these methods find a very narrow 2 Σ + symmetry Feshbach-type resonance very close to the target excitation threshold of the b 3 Σ + state which lies at 12.9 eV in the calculations. This resonance is seen in the CC calculation using cc-pVTZ basis set while a CC calculation using the cc-pVDZ basis set does not produce this feature. The electronic structure of CO − is analysed in the asymptotic region; 45 molecular states are found to correlate with states dissociating to an anion and an atom. Electronic structure calculations are used to study the behaviour of these states at large internuclear separation. Quantitative results for the total, elastic and electronic excitation cross sections are also presented. The significance of these results for models of the observed dissociative electron attachment of CO in the 10 eV region is discussed.

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A theoretical study on e--CO elastic collision using the configuration interaction method to describe the target

Cited by 2 publications

References 29 publications

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

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

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

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