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Resonant Auger spectroscopy at the carbon and nitrogen K-edges of pyrimidine
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10.1063/1.4704893
/content/aip/journal/jcp/136/15/10.1063/1.4704893
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/15/10.1063/1.4704893

Figures

Image of FIG. 1.
FIG. 1.

Schematic structures of the pyrimidine molecule.

Image of FIG. 2.
FIG. 2.

(a) The C RAE spectra of pyrimidine, reported on the binding energy scale, have been measured at few selected photon energies labelled Ei (i = 0 to 5) of the C absorption spectrum, (b). A part for a constant offset for better display, the electron spectra are internormalised to a common scale of yields. The off-resonance photoelectron spectrum measured at 275 eV is reported for comparison at the bottom of the figure.

Image of FIG. 3.
FIG. 3.

(a) The N RAE spectra of pyrimidine, reported on the binding energy scale, have been measured at few selected photon energies labelled Ei (i = 6, 7) of the N absorption spectrum, (b). A part for a constant offset for better display, the electron spectra are internormalised to a common scale of yields. The off-resonance photoelectron spectrum measured at 397 eV is reported for comparison at the bottom of the figure.

Image of FIG. 4.
FIG. 4.

Fitting of the PES and C RAE decay spectra of Figure 2 in the participator region (a) and the corresponding areas (b). The contribution of the direct ionization measured at 275 eV photon energy has been subtracted. For each valence band the peak area is reported for the resonant photon energies (E0 to E5, from left to right). The bars correspond to the present theoretical calculations.

Image of FIG. 5.
FIG. 5.

Fitting of the PES and N RAE decay spectra of Figure 3 in the participator region (a) and the corresponding areas (b). The contribution of the direct ionization measured at 397 eV photon energy has been subtracted. For each valence band the peak area is reported for the resonant photon energies (E6 and E7, from left to right). The bars correspond to the present theoretical calculations.

Image of FIG. 6.
FIG. 6.

The N (a) and C (b) RAE spectra measured at E7 and E2, respectively, are compared to the corresponding N and C Auger electron spectra shifted by 11 eV. The bars correspond to the main dication states reported in Table I of Ref. 19.

Tables

Generic image for table
Table I.

Energy and assignment12 of the features in the C and N absorption spectra of pyrimidine involved in the present study.

Generic image for table
Table II.

Present experimental results of the lowest molecular orbitals of pyrimidine are compared to previous experiments and theoretical binding energies, assignment, and Mulliken population analysis (see text and Figure 1 for the numbering of the C atoms). All energies are in eV. Only populations >10% are reported.

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/content/aip/journal/jcp/136/15/10.1063/1.4704893
2012-04-19
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Resonant Auger spectroscopy at the carbon and nitrogen K-edges of pyrimidine
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/15/10.1063/1.4704893
10.1063/1.4704893
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