Shape resonances in the elastic scattering of slow electrons by pyridine

Barbosa, Alessandra Souza; Pastega, Diego F.; Bettega, M. H. F.

doi:10.1103/physreva.88.022705

Cited by 21 publications

(48 citation statements)

References 29 publications

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“…These structures were attributed to the formation of two shape resonant states, π * 1 (b 1 ) and π * 2 (a 2 ), taking place when the incoming electron is temporarily accommodated on the lowest normally unfilled π * orbitals of the C 5 H 5 N molecule in its electronic ground state. Resonant maxima close to this energy range were also visible in the computed integral elastic cross sections [19,20]. We suppose that two weak features visible in our TCS between 0.6 and 1.5 eV are the demonstration of these resonant processes.…”

Section: B Uncertainty Analysissupporting

confidence: 63%

“…This feature corresponds to the 4-5 eV structure observed in the low-energy transmission experiments [10][11][12] and is related to the formation of the third resonant state, π * 3 (b 1 ), located around 4.5 eV. In the computed elastic cross sections [19,20] that resonant structure appears at higher energy, within 5-6 eV. Worth noting is also some flattening of the TCS curve between 7 and 9.5 eV.…”

Section: B Uncertainty Analysissupporting

confidence: 57%

“…To our knowledge, the experimental TCS data below 13 eV are not available in the literature. The observed low-energy features in our TCS were explained based on findings of previous experiments [8][9][10][11][12] and computations [19,20]. The current electron-scattering TCS results for the pyridine [C 5 H 5 N] molecule were then compared to experimental TCS data [27,28] for its isoelectronic 6-membered ring counterpart benzene [C 6 H 6 ]; the substituent effect is discussed.…”

Section: Introductionmentioning

confidence: 71%

“…The amount by which the experimental TCS might be lowered due to the forward-angle scattering effect can be roughly estimated based on an angle distribution of the scattered electrons, measured or calculated. Taking into account theoretical elastic differential cross sections [19,20,26], we found that the measured TCS can be lowered by 4-5% around 3 eV, about 2-3% within tor nL in the BBL formula we followed the method adopted from Ref. [33] to the present experimental conditions.…”

Section: B Uncertainty Analysismentioning

confidence: 99%

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Cross sections for electron collision with pyridine [C₅H₅N] molecule

et al. 2018

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The absolute grand -total cross section (TCS) for electron scattering from pyridine, C 5 H 5 N, molecules has been measured at impact energies from 0.6 to 300 eV in the linear electrontransmission experiment. The obtained TCS energy dependence appears to be typical for targets of high electric dipole moment; the cross section generally decreases with rising energy, except for the 3-20 eV range, where a broad enhancement peaked near 8.5 eV is clearly visible. Below 10 eV, some weak structures which can be attributed to resonant scattering processes are also discernible.The present TCS energy dependence is compared with TCS experimental data obtained recently for energies above 13 eV by Traoré Dubuis et al. [26]. The TCS for pyridine has been confronted with TCS for benzene to search how the replacement of the CH group in the benzene ring with the nitrogen atom influences the electron scattering process. In addition, for pyridine and its halogenated derivatives: 2-chloropyridine [2-C 5 H 4 ClN] and 2-bromopyridine [2-C 5 H 4 BrN], integral elastic (ECS) and ionization (ICS) cross sections have been calculated at intermediate and high electron-impact energies within semiempirical approaches. For pyridine the sum of ECS and ICS is in reasonable agreement with the measured TCS above 40 eV.

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Section: B Uncertainty Analysissupporting

confidence: 63%

Section: B Uncertainty Analysissupporting

confidence: 57%

Section: Introductionmentioning

confidence: 71%

Section: B Uncertainty Analysismentioning

confidence: 99%

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Cross sections for electron collision with pyridine [C₅H₅N] molecule

et al. 2018

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“…[65][66][67][68][69][70][71][72] The results presented here agree qualitatively with most of these calculations. In particular, the SE results for pyrazine and pyrimidine are compared the R-matrix results of Mašín and Gorfinkiel 68 in Table XI.…”

Section: B Low Energy Resonances Of Some Nitrogen-containing Heterocsupporting

confidence: 88%

Complex basis functions revisited: Implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation

White

Head‐Gordon

McCurdy

2015

The Journal of Chemical Physics

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The method of complex basis functions for computing positions and widths of molecular resonances is revisited. An open-ended and efficient implementation is described. The basis set requirements of the complex basis are investigated within the computationally inexpensive static-exchange approximation, and the results of this investigation lead to a hierarchy of basis sets for complex basis function calculations on small molecules. These basis sets are then applied in static-exchange calculations on some larger molecules with multiple low energy shape resonances: carbon tetrafluoride, benzene, pyridine, pyrimidine, pyrazine, and s-triazine. The results indicate that more sophisticated methods using complex basis functions are worth pursuing in the search for accurate and computationally feasible methods for computing resonance energies in molecular systems.

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Total electron scattering cross section from pyridine molecules in the energy range 10–1000 eV

Lozano

Jiménez

Blanco

et al. 2018

Chemical Physics Letters

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We report on experimental total electron scattering cross-section (TCS) from pyridine (C 5 H 5 N) for incident electron energies between 10 and 1000 eV, with experimental uncertainties within 5-10 %, as measured with a double electrostatic analyser apparatus. The experimental results are compared with our theoretical calculations performed within the independent atom model complemented with a screening corrected additivity rule (IAM-SCAR) procedure which has been updated by including interference effects. A good level of agreement is found between both data sources within the experimental uncertainties. The present TCS results for electron impact energy under study contribute, together with other scattering data available in the literature, to achieve a consistent set of cross section data for modelling purposes.

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Shape resonances in the elastic scattering of slow electrons by pyridine

Cited by 21 publications

References 29 publications

Cross sections for electron collision with pyridine [C₅H₅N] molecule

Cross sections for electron collision with pyridine [C₅H₅N] molecule

Complex basis functions revisited: Implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation

Total electron scattering cross section from pyridine molecules in the energy range 10–1000 eV

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Shape resonances in the elastic scattering of slow electrons by pyridine

Cited by 21 publications

References 29 publications

Cross sections for electron collision with pyridine [C5H5N] molecule

Cross sections for electron collision with pyridine [C5H5N] molecule

Complex basis functions revisited: Implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation

Total electron scattering cross section from pyridine molecules in the energy range 10–1000 eV

Contact Info

Product

Resources

About

Cross sections for electron collision with pyridine [C₅H₅N] molecule

Cross sections for electron collision with pyridine [C₅H₅N] molecule

Total electron scattering cross section from pyridine molecules in the energy range 10–1000 eV