Electron Photodetachment Cross Section of the Negative Ion of Fluorine

Mandl, A.

doi:10.1103/physreva.3.251

Cited by 107 publications

(12 citation statements)

References 14 publications

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“…68 and is slightly higher than the experimental data from Ref. 67. For Li − anion, the electron is photodetached from a 2s orbital.…”

Section: Computation Detailsmentioning

confidence: 52%

“…Therefore, a similar behavior as for C − and O − is observed. The calculations with basis sets AV6Z and QZ3P-1d slightly overestimate the cross section compared to the experimental data, 67 while the trend is correct. The calculation based on the Dyson orbital with the AVTZ basis set is similar to that on the DFT Kohn-Sham orbital in shape.…”

Section: Computation Detailsmentioning

confidence: 75%

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Calculation of photodetachment cross sections and photoelectron angular distributions of negative ions using density functional theory

Liu

Ning

2015

The Journal of Chemical Physics

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Recently, the development of photoelectron velocity map imaging makes it much easier to obtain the photoelectron angular distributions (PADs) experimentally. However, explanations of PADs are only qualitative in most cases, and very limited works have been reported on how to calculate PAD of anions. In the present work, we report a method using the density-functional-theory Kohn-Sham orbitals to calculate the photodetachment cross sections and the anisotropy parameter β. The spherical average over all random molecular orientation is calculated analytically. A program which can handle both the Gaussian type orbital and the Slater type orbital has been coded. The testing calculations on Li(-), C(-), O(-), F(-), CH(-), OH(-), NH2 (-), O2 (-), and S2 (-) show that our method is an efficient way to calculate the photodetachment cross section and anisotropy parameter β for anions, thus promising for large systems.

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“…68 and is slightly higher than the experimental data from Ref. 67. For Li − anion, the electron is photodetached from a 2s orbital.…”

Section: Computation Detailsmentioning

confidence: 52%

Section: Computation Detailsmentioning

confidence: 75%

Calculation of photodetachment cross sections and photoelectron angular distributions of negative ions using density functional theory

Liu

Ning

2015

The Journal of Chemical Physics

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“…For C1-the APWL maximum without polarization is 46 Mb at a kinetic energy of 0.7 Ry, while the AP.WL maximum with polarization is 57 Mb at 0.6 Ry. and Ishihara and Foster [32], and to the shock tube measurements of Mandl [43]. Except for electron energies below 0.2 Ry the OPWL values are much lower than the others.…”

Section: Inclusion Of Core Polarization and Comparisons With Othermentioning

confidence: 94%

“…However, our reference potential energy used in calculating the APW final state does implicitly contain some correlation and exchange effects uiu the polarization term. Mandl [43] [44] near threshold measurements. As Mandl The experimental [45] spin-orbit splittings for the neutral halogens are given in Table 111.…”

Section: Inclusion Of Core Polarization and Comparisons With Othermentioning

confidence: 99%

A comparison of orthogonalized plane wave and augmented plane wave methods for calculating photodetachment cross‐sections

Mohraz

Lohr

1976

Int J of Quantum Chemistry

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AbstractsThe orthogonalized plane wave (OPW) method of calculating electronic continuum wavefunctions is tested by the computation of photodetachment cross-sections and angular distributions for gaseous halide anions. The results are compared to those obtained by a related augmented plane wave (APW) method involving the exact solution of a single-particle Schriidinger equation containing a piecewise Coulombic potential energy. These comparisons, as well as other involving experimental and theoretical cross-sections from the literature, indicate that OPW cross-sections are, at best, only semi-quantitatively reliable for describing photodetachment even at low photon energies, and that OPW cross-sections should be calculated using the dipole length operator rather than the dipole velocity operator.La mtthode des ondes planes orthogonalistes (OPW) pour calculer des fonctions d'onde du spectre continu a Ct6 test6 par un calcul des sections efficaces et des distributions angulaires assocites a des processus de photodttachement pour des anions halogtno'ides. Les rksultats sont comparts a ceux obtenus par la mtthode des ondes planes augmenttes (APW), qui comporte la solution exacte d'une tquation de Schrodinger B une particule, avec un potentiel coulombien par morceaux. Ces comparaisons ainsi que d'autres bastes sur des sections efficaces exptrimentales et thtoriques de la litttrature indiquent que les sections efficaces OPW ne sont guerre dignes de confiance m&me pour des tnergies photoniques basses, et qu'elles doivent &re calculies avec I'optrateur dipolaire de longueur plutdt qu'avec celui de vitesse.Die OPW-Methode (orthogonalisierte ebene Wellen) fur die Berechnung von elektronischen Kontinuumfunktionen wird rnit einer Berechnung der mit Photoauslosevorgangen zusammenhangenden Querschnitte und Winkelverteilungen fur Halogenidanionen getestet. Die Ergebnisse werden mit denen verglichen, die durch eine APW-Methode erhalten werden. In dieser Methode wird eine exakte Lasung einer Schrodingergleichung fur ein Teilchen rnit einem stuckweise coulornbischen Potential erhalten. Diese Vergleichungen als auch andere, basierend auf experirnentelle und theoretische Literaturquerschnitte, deuten an dass die OPW-Querschnitte nicht einmal fur geringe Photonenenergien zuverlassig sind, und dass sie mit dem Dipollange-operator eher als mit dem Dipolgeschwindigkeitsoperator berechnet werden sollen.

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“…However, the attachment continuum of F occurs at nm because of the existence of the absorption edges [7], while that of S at nm [8]. Thus, the electron attachment to S mainly contributes to the (3) where is the number density of S is the photodetachment cross sections for 3) Bremsstrahlung: The emission coefficient of the continuous spectra due to free-free transitions of electrons can be calculated by the following equation: (4) where is the temperature-averaged free-free Gaunt factor, which is close to unity [9].…”

Section: ) Recombination Radiationmentioning

confidence: 99%

Dominant spectra of background radiation in a SF/sub 6/ post-arc channel

Tanaka

Yokomizu

Ishikawa

et al. 1997

IEEE Trans. Plasma Sci.

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Abstract-Composition of background spectra radiated from an SF6 post-arc channel after current zero was investigated. The radiation intensity of background spectra at a wavelength of 455 nm around current zero was measured. Post-arc temperature was estimated from the intensity ratio of two spectral lines at 426.0 and 442.7 nm of iron used as an electrode material. Emission coefficients of not only continuous spectra but also S 2 spectra due to B B B 3 6 6 6 0 0 0 u -X X X 3 6 6 6 0 0 0 g transition were theoretically calculated as a function of temperature in the range of 3000-6000 K. The results indicated that the background spectra mainly consist of continuous spectra at temperatures above 4500 K, and of S 2 spectra at temperatures below 4500 K. The temperature dependence of the calculated emission coefficients of the background spectra agreed fairly well with that of the measured radiation intensity.

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Electron Photodetachment Cross Section of the Negative Ion of Fluorine

Cited by 107 publications

References 14 publications

Calculation of photodetachment cross sections and photoelectron angular distributions of negative ions using density functional theory

Calculation of photodetachment cross sections and photoelectron angular distributions of negative ions using density functional theory

A comparison of orthogonalized plane wave and augmented plane wave methods for calculating photodetachment cross‐sections

Dominant spectra of background radiation in a SF/sub 6/ post-arc channel

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