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Low-energy electron scattering from the aza-derivatives of pyrrole, furan, and thiophene
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10.1063/1.4811218
/content/aip/journal/jcp/138/23/10.1063/1.4811218
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/23/10.1063/1.4811218

Figures

Image of FIG. 1.
FIG. 1.

Geometric structures of pyrrole (upper left), pyrazole (upper middle), imidazole (upper right), furan (middle left), isoxazole (middle middle), oxazole (middle right), thiophene (lower left), isothiazole (lower middle), and thiazole (lower right).

Image of FIG. 2.
FIG. 2.

Integral cross sections from the symmetry of pyrazole (blue, solid line), imidazole (violet, dashed line), pyrrole (cyan, dotted-dashed line), isoxazole (red, solid line), oxazole (magenta, dashed line), furan (orange, dotted-dashed line), isothiazole (black, solid line), thiazole (green, dashed line), and thiophene (brown, dotted-dashed line), computed at the SE approximation.

Image of FIG. 3.
FIG. 3.

Plots for the LUMO (left) and LUMO+1 (right) of isoxazole.

Image of FIG. 4.
FIG. 4.

Integral cross sections from the symmetry of pyrazole (blue, solid line), imidazole (violet, dashed line), isoxazole (red, solid line), oxazole (magenta, dashed line), isothiazole (black, solid line), and thiazole (green, dashed line), computed at the SE approximation.

Image of FIG. 5.
FIG. 5.

Plots for the orbitals of the six aza-derivatives. Pyrazole on upper left, imidazole on upper right, isoxazole on middle left, oxazole on middle right, isothiazole on lower left, and thiazole on lower right.

Image of FIG. 6.
FIG. 6.

Plots for the orbitals of pyrazole (upper left) and imidazole (upper right), as well as the orbitals of isothiazole (lower left) and thiazole (lower right).

Image of FIG. 7.
FIG. 7.

Integral cross sections from (dashed line) and (full line) symmetries, for pyrazole (upper left panel), imidazole (upper right panel), isoxazole (middle left panel), oxazole (middle right panel), isothiazole (lower left panel), and thiazole (lower right panel), computed at the SEP approximation. The bars were estimated from the experimental results of Ref. .

Image of FIG. 8.
FIG. 8.

Integral cross sections from the symmetry of pyrazole (blue, solid line, on the left) and imidazole (violet, solid line, on the right), computed at the SEP approximation, along with the summed contribution from partial waves = 0, = 1, and = 2 (black dashed line), and contribution from = 4 (brown dotted-dashed line).

Image of FIG. 9.
FIG. 9.

Integral cross sections for pyrazole (blue, solid line), imidazole (violet, dashed line), isoxazole (red, solid line), oxazole (magenta, dashed line), isothiazole (black, solid line), and thiazole (green, dashed line), computed at the SEP approximation. Measured total (black triangles) and elastic (red circles) cross sections of isoxazole are shown for comparison.

Image of FIG. 10.
FIG. 10.

Differential cross sections for isoxazole (red, solid line) and oxazole (magenta, dashed line), computed in the SEP approximation, except at 20 eV, where SE results are presented. The black circles correspond to measurements of Linert and Zubek for isoxazole.

Image of FIG. 11.
FIG. 11.

Differential cross sections for pyrazole (blue, solid line) and imidazole (violet, dashed line), computed in the SEP approximation, except at 20 eV, where SE results are presented.

Image of FIG. 12.
FIG. 12.

Differential cross sections for isothiazole (black, solid line) and thiazole (green, dashed line), computed in the SEP approximation, except at 20 eV, where SE results are presented.

Tables

Generic image for table
Table I.

Exponents of the uncontracted Cartesian Gaussian functions.

Generic image for table
Table II.

Positions of the peaks of the π* resonances (in unit of eV), obtained in our scattering calculations (SMC(SEP)), as well as experimental (VAE) and theoretical (VOE and VOE) results of Modelli and Burrow. Results based on the SMC method for pyrrole, furan, and thiophene are also shown for comparison.

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/content/aip/journal/jcp/138/23/10.1063/1.4811218
2013-06-21
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Low-energy electron scattering from the aza-derivatives of pyrrole, furan, and thiophene
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/23/10.1063/1.4811218
10.1063/1.4811218
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