Single and double ionization of nitrogen dioxide by electron impact from threshold up to 180 eV

Stephan, K.; Helm, H.; Kim, Y. B.; Seykora, G.; Ramler, J.; Groessl, Michael; Märk, E.; Märk, T.D.

doi:10.1063/1.439874

Cited by 48 publications

(13 citation statements)

References 16 publications

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“…As their data have been normalized using the Ar total cross section of Rapp and Englander-Golden 13 this additional uncertainty is at least Ϯ7%. The partial NO 2 ϩ cross section reported by Stephan et al 19 is approximately a factor of two lower than the present measurements. The overall shape of both cross sections is, however, very similar.…”

Section: Results and Discussion: Nocontrasting

confidence: 78%

“…The partial cross sections are plotted in Figs. 8-9 together with the previously published NO 2 ϩ cross section of Stephan et al 19 while the total cross section is shown in Fig. 10 together with the calculation of Kim et al 3 The uncertainty in the cross sections presented here is given in the caption to Table II.…”

Section: Results and Discussion: Nomentioning

confidence: 97%

“…10 together with the calculation of Kim et al 3 The uncertainty in the cross sections presented here is given in the caption to Table II. The absolute uncertainty of the data reported by Stephan et al 19 is Ϯ10% to which must be added the uncertainty due to their normalization procedure. As their data have been normalized using the Ar total cross section of Rapp and Englander-Golden 13 this additional uncertainty is at least Ϯ7%.…”

Section: Results and Discussion: Nomentioning

confidence: 99%

“…8, an effect that has previously been observed qualitatively. 19 This is unusual, as normally the most abundant molecular ionic product is the parent ion. However, it can readily be explained by considering the shapes of the NO 2 molecule and its molecular ion.…”

Section: Results and Discussion: Nomentioning

confidence: 99%

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Absolute partial cross sections for electron-impact ionization of NO and NO2 from threshold to 1000 eV

Lindsay

Mangan

Straub

et al. 2000

The Journal of Chemical Physics

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Absolute partial cross sections for electron-impact ionization of H 2 O and D 2 O from threshold to 1000 eV Absolute partial cross sections for electron-impact ionization of CH4 from threshold to 1000 eV Absolute partial cross sections for electron-impact ionization of nitric oxide and nitrogen dioxide are reported for electron energies from threshold to 1000 eV. The product ions are mass analyzed using a time-of-flight mass spectrometer and detected with a position-sensitive detector whose output demonstrates that all product ions are collected irrespective of their initial kinetic energy. Data are presented for the production of NO ϩ , N ϩ , O ϩ , and NO 2ϩ ions from NO; and for the production of NO 2 ϩ , NO ϩ , N ϩ , O ϩ , and (N 2ϩ ϩO 2ϩ ) ions from NO 2 . The overall uncertainty in the absolute cross section values is Ϯ5% for singly charged parent ions, while that for the fragment ions may be as large as Ϯ20%. For NO, the previously published data are generally in reasonable agreement with those presented here, although there remain some significant discrepancies with even the most recent work. No previous comprehensive study of NO 2 has apparently been reported but the experimental NO 2 ϩ cross section data that are available disagree substantially with the present measurements. The present total NO 2 cross section is, however, in excellent agreement with recent theoretical work.

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Section: Results and Discussion: Nocontrasting

confidence: 78%

Section: Results and Discussion: Nomentioning

confidence: 97%

Section: Results and Discussion: Nomentioning

confidence: 99%

Section: Results and Discussion: Nomentioning

confidence: 99%

See 2 more Smart Citations

Absolute partial cross sections for electron-impact ionization of NO and NO2 from threshold to 1000 eV

Lindsay

Mangan

Straub

et al. 2000

The Journal of Chemical Physics

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“…II. Also, NO 2 is an unusual molecule in that more NO ϩ ions are produced than NO 2 ϩ ions at low T both by electron-impact ionization 24 and by photoionization. 25 Similar to NH 3 , NO 2 changes its shape upon ionization: The neutral NO 2 is bent while the NO 2 ϩ ion is linear.…”

Section: G Nitrogen Dioxide (No 2 )mentioning

confidence: 99%

Electron-impact ionization cross sections of atmospheric molecules

Kim

Hwang

Weinberger

et al. 1997

The Journal of Chemical Physics

240

133

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A theoretical model for electron-impact total ionization cross sections, which has been found to be reliable for a wide range of molecules, is applied to molecules of interest to atmospheric science. The new theory, the binary-encounter-Bethe (BEB) model, combines the binaryencounter theory and the Bethe theory for electron-impact ionization, and uses simple theoretical data for the ground state of the target molecule, which are readily available from molecular structure codes. Total ionization cross sections of 11 molecules, CS, CS 2 , COS, CH 4 , H 2 S, NH 3 , NO 2 , N 2 O, O 3 , S 2 , and SO 2 , are presented for incident electron energies from threshold to 1 keV with an average accuracy of 15% or better at the cross section peak. We also found that the use of vertical ionization potentials (IPs) rather than adiabatic IPs for the lowest IPs significantly improves BEB cross sections between the threshold and cross section peak for molecules whose adiabatic and vertical IPs are different by ~1 eV or more (CH 4 and NH 3 ). The BEB cross sections are presented in a compact analytic form with a small number of constants, making the cross sections suitable for modeling applications. ©1997 American Institute of Physics. History:Received 20 August 1996; accepted 11 October 1996 A theoretical model for electron-impact total ionization cross sections, which has been found to be reliable for a wide range of molecules, is applied to molecules of interest to atmospheric science. The new theory, the binary-encounter-Bethe ͑BEB͒ model, combines the binary-encounter theory and the Bethe theory for electron-impact ionization, and uses simple theoretical data for the ground state of the target molecule, which are readily available from molecular structure codes. Total ionization cross sections of 11 molecules, CS, CS 2 , COS, CH 4 , H 2 S, NH 3 , NO 2 , N 2 O, O 3 , S 2 , and SO 2 , are presented for incident electron energies from threshold to 1 keV with an average accuracy of 15% or better at the cross section peak. We also found that the use of vertical ionization potentials ͑IPs͒ rather than adiabatic IPs for the lowest IPs significantly improves BEB cross sections between the threshold and cross section peak for molecules whose adiabatic and vertical IPs are different by ϳ1 eV or more ͑CH 4 and NH 3 ). The BEB cross sections are presented in a compact analytic form with a small number of constants, making the cross sections suitable for modeling applications.

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A Theoretical Study on the Electronic States and O‐Loss Photodissociation of the NO₂⁺ Ion

Chang

Huang

2009

ChemPhysChem

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CASPT2 (multiconfiguration second-order perturbation theory) calculations were performed at the molecular geometry for 17 low-lying singlet and triplet states of the NO(2)(+) ion. The CASPT2 vertical relative energies (T(v)') were obtained and the characters of these ionic states (primary or shake-up ionization states) were determined. For the eight low-lying states, we performed CASPT2 geometry optimization calculations and obtained the CASPT2 adiabatic relative energies (T(0)). We conclude that the 1(1)A(1), 1(3)B(2), 1(3)A(2), 1(1)A(2), 1(1)B(2), 1(3)A(1), 2(3)B(1), and 3(3)B(2) states of NO(2)(+) correspond to the X(1)Sigma(g)(+), a(3)B(2), b(3)A(2), A(1)A(2), B(1)B(2), c(3)A(1), d(3)B(1), and (3b(2))(-1) (3)B(2) states (the eight ionic states below 20 eV observed in the photoelectron spectra of Brundle et al.1 and Baltzer et al.2), respectively. The 1(1)A(1), 1(3)B(2), 1(3)A(2), 1(1)A(2), 1(1)B(2), 1(3)A(1), and 3(3)B(2) states are primary ionization states, and the CASPT2 T(v)' and T(0) values of these states are close to the corresponding experimental values from refs. [1] and [2]. The 2(3)B(1) state is not a typical primary ionization state, and the CASPT2 T(v)' and T(0) values for 2(3)B(1) are in reasonable agreement with the experimental values for d(3)B(1) from refs. [1] and [2] (the CASPT2 T(0) value for 1(3)B(1) is more than 2.5 eV smaller than the experimental values). Based on our CASPT2 T(0) calculations, we comment on the assignments of the d(3)A(1), C(1)B(1), and D(1)B(2) states below 20 eV observed by Jarvis et al. and on the MRCI T(0) values of Hirst for the 1(3)B(1), 1(1)B(1), and (3)A(1) states. On the basis of the CASPT2 potential energy curve (PEC) and CASSCF singlet/triplet minimum-energy crossing point (MECP) calculations, we reach the following conclusions concerning O-loss photodissociation from the X(1)Sigma(g)(+), a(3)B(2), b(3)A(2), A(1)A(2), and B(1)B(2) states, which are in line with the experimental facts. The adiabatic dissociation process of the X(1)Sigma(g) (+) state to the second limit [NO(+)(X(1)Sigma(+))+O((1)D)] cannot occur due to a high energy barrier (>5.0 eV) along the PEC, and the nonadiabitic process of X(1)Sigma(g)(+) to the first limit [NO(+)(X(1)Sigma(+))+O((3)P)] via the triplet states is unlikely since the MECPs lie very high above X(1)Sigma(g)(+). For the a(3)B(2) and b(3)A(2) states, adiabatic dissociation processes to the first limit may occur. Both the A(1)A(2) and B(1)B(2) states can undergo processes of predissociation to the first limit by a repulsive 2(3)A'' state, since the MECPs lie low above A(1)A(2) and B(1)B(2) and the calculated spin-orbit couplings at the MECPs are not small.

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Single and double ionization of nitrogen dioxide by electron impact from threshold up to 180 eV

Cited by 48 publications

References 16 publications

Absolute partial cross sections for electron-impact ionization of NO and NO2 from threshold to 1000 eV

Absolute partial cross sections for electron-impact ionization of NO and NO2 from threshold to 1000 eV

Electron-impact ionization cross sections of atmospheric molecules

A Theoretical Study on the Electronic States and O‐Loss Photodissociation of the NO₂⁺ Ion

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Single and double ionization of nitrogen dioxide by electron impact from threshold up to 180 eV

Cited by 48 publications

References 16 publications

Absolute partial cross sections for electron-impact ionization of NO and NO2 from threshold to 1000 eV

Absolute partial cross sections for electron-impact ionization of NO and NO2 from threshold to 1000 eV

Electron-impact ionization cross sections of atmospheric molecules

A Theoretical Study on the Electronic States and O‐Loss Photodissociation of the NO2+ Ion

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A Theoretical Study on the Electronic States and O‐Loss Photodissociation of the NO₂⁺ Ion