Theory of electronically inelastic scattering of electrons by molecules

Takatsuka, Kazuo; McKoy, Vincent

doi:10.1103/physreva.30.1734

Cited by 317 publications

(142 citation statements)

References 28 publications

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“…The first electronic excitation energy of CH 3 OH is found to be 8.55 eV using the configuration interaction (CI) model, which agrees well with the calculated value of 8.53 eV reported by Vinodkumar et al [12], albeit higher compared to the theoretical value of 6.76 eV reported by Bouchiha et al [3] and the experimental value of 6.5 eV reported by Knoop et al [19]. The present dipole moment is 2.28 D, which is slightly higher compared to the theoretical value of 1.97 D [3] The most popular methodologies employed for low-energy electron collision calculations are the Kohn variational method [20,21], the Schwinger variational method [22][23][24], and the R-matrix method, of which the R matrix is the most widely used. The underlying idea behind the R-matrix method relies on the division of configuration space into two spatial regions, namely, the inner region and the outer region.…”

Section: A Target Model Used For Low-energy Calculationscontrasting

confidence: 43%

Computation of electron-impact rotationally elastic total cross sections for methanol over an extensive range of impact energy (0.1 – 2000 eV)

Vinodkumar¹,

Limbachiya²,

Barot³

et al. 2013

Phys. Rev. A

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Theoretical rotationally elastic total cross sections for electron scattering from methanol over the incident energy range 0.1-2000 eV are presented. The computation of such cross sections for methanol is reported over such an extended energy range. We have employed two distinct formalisms to compute the cross sections across this energy range; between 0.1 eV and the ionization threshold of the target we have used the ab initio R-matrix method, while at higher energies the spherical complex optical potential method is invoked. The results from both formalisms match quite well at energies where they overlap and hence imply that they are consistent with each other. These total cross-section results are also in very good agreement with available experimental data and earlier theoretical data. The composite methodology employed here is well established and can be used to predict cross sections for other targets where data is scarce or not available.

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Section: A Target Model Used For Low-energy Calculationscontrasting

confidence: 43%

Computation of electron-impact rotationally elastic total cross sections for methanol over an extensive range of impact energy (0.1 – 2000 eV)

Vinodkumar¹,

Limbachiya²,

Barot³

et al. 2013

Phys. Rev. A

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“…Cross sections for elastic electron scattering by and electron-impact excitation of CHF 3 were computed using the Schwinger multichannel ͑SMC͒ method 7,8 as implemented for parallel computers. 9,10 Details of the method may be found in the references given.…”

Section: A Computational Methodsmentioning

confidence: 99%

Electron cross section set for CHF3

Morgan

Winstead

McKoy

2001

Journal of Applied Physics

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We describe the development of a consistent set of low-energy electron collision cross sections for trifluoromethane, CHF 3 . First-principles calculations are used to obtain key elastic and inelastic cross sections. These are combined with literature values of the ionization cross section and with vibrational excitation cross sections obtained from the Born approximation to form a preliminary set, which is then adjusted to achieve consistency with measured swarm parameters.

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“…Both the method [19] and implementation [20] have been described in detail elsewhere, so here only those aspects that are relevant to the present study are discussed.…”

Section: Theorymentioning

confidence: 99%

Collisions of low-energy electrons with isopropanol

et al. 2011

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We report measured and calculated cross sections for elastic scattering of low-energy electrons by isopropanol (propan-2-ol). The experimental data were obtained using the relative flow technique with helium as the standard gas and a thin aperture as the collimating target gas source, which permits use of this method without the restrictions imposed by the relative flow pressure conditions on helium and the unknown gas. The differential cross sections were measured at energies of 1.5, 2, 3, 5, 6, 8, 10, 15, 20, and 30 eV and for scattering angles from 10 • to 130 • . The cross sections were computed over the same energy range employing the Schwinger multichannel method in the static-exchange plus polarization approximation. Agreement between theory and experiment is very good. The present data are compared with previously calculated and measured results for n-propanol, the other isomer of C 3 H 7 OH. Although the integral and momentum transfer cross sections for the isomers are very similar, the differential cross sections show a strong isomeric effect: In contrast to the f -wave behavior seen in scattering by n-propanol, d-wave behavior is observed in the cross sections of isopropanol. These results corroborate our previous observations in electron collisions with isomers of C 4 H 9 OH.

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Theory of electronically inelastic scattering of electrons by molecules

Cited by 317 publications

References 28 publications

Computation of electron-impact rotationally elastic total cross sections for methanol over an extensive range of impact energy (0.1 – 2000 eV)

Computation of electron-impact rotationally elastic total cross sections for methanol over an extensive range of impact energy (0.1 – 2000 eV)

Electron cross section set for CHF3

Collisions of low-energy electrons with isopropanol

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