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Nuclear quantum effects in the structure and lineshapes of the near-edge x-ray absorption fine structure spectrum
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10.1063/1.3324889
/content/aip/journal/jcp/132/9/10.1063/1.3324889
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/9/10.1063/1.3324889
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

A depiction of the three classes of transitions associated with our spectral models. The green arrow at left depicts purely classical transitions, the blue arrows in the center depict transitions from a quantized ground to a classical excited state, and the red arrows at right depict transitions from a quantized ground to a quantized excited state. See text for details.

Image of FIG. 2.
FIG. 2.

The electronic structure energies for the ground state in eV (red points) plotted with the 14-Gaussian fit (black) to the full region depicted. The inset between 0.9 and 1.6 Å shows the quality of the fit for the bottom of the ground-state well; rovibrational state is deep within the well (0.435 eV).

Image of FIG. 3.
FIG. 3.

The electronic structure energies for the excited state in eV (red points) plotted with the 14-Gaussian fit (black) to the full region depicted. The inset between 1 and 1.5 Å shows the quality of the fit for the bottom of the excited-state well; rovibrational state lies at an energy of 403.8 eV.

Image of FIG. 4.
FIG. 4.

Part (a) shows the experimental nitrogen K-edge NEXAFS (red, see text) and the spectra generated by transitions from classical curves using the classical density at 300 K (black) and 0 K (gray, dashed). Note that the spectra are too narrow. Part (b) shows the experimental nitrogen K-edge NEXAFS and the spectra generated by transitions from classical curves using the quantum densities at 300 K (brown). The 0 K spectrum is completely hidden by the 300 K spectrum.

Image of FIG. 5.
FIG. 5.

Comparison of the experimental nitrogen K-edge NEXAFS (red, see text) and the spectra generated by transitions from a quantized ground state to a classical excited state at 300 K (purple) and 0 K (blue, dashed) with broadening of 1 meV.

Image of FIG. 6.
FIG. 6.

Part (a) shows the experimental nitrogen K-edge NEXAFS (red, see text) and the spectrum generated by purely vibrational transitions from the ground to the excited state (blue sticks) broadened with a Voigt lineshape (purple). The 0 K vibrational spectrum is indistinguishable from that for 300 K. Part (b) shows the experimental nitrogen K-edge NEXAFS and the spectrum generated by rovibrational transitions from the ground to the excited state (blue sticks) broadened with a Voigt lineshape (purple) at 300 K. Part (c) is the experimental nitrogen K-edge NEXAFS and the spectrum generated by rovibrational transitions from the ground to the excited state (blue sticks) broadened with a Voigt lineshape (purple) at 0 K. In all cases the Voigt lineshape is 132 meV FWHM, and the Gaussian contribution is 38.4 meV FWHM.

Image of FIG. 7.
FIG. 7.

Part (a) shows the experimental nitrogen K-edge NEXAFS (red, see text) and the spectrum generated by rovibrational transitions from the ground to the excited state (blue sticks), as defined by our Gaussian fits, and broadened with a Voigt lineshape (purple) at 300 K. Part (b) shows the experimental nitrogen K-edge NEXAFS and the spectrum generated by rovibrational transitions from the DFT ground state potential to the Morse potential due to Chen et al. (blue sticks) and broadened with a Voigt lineshape (purple). Part (c) shows the experimental nitrogen K-edge NEXAFS and the spectrum generated by rovibrational transitions from the Le Roy et al. ground state to the Morse potential due to Chen et al. (blue sticks) and broadened with a Voigt lineshape (purple). In all cases the Voigt lineshape is 132 meV FWHM, and the Gaussian contribution is 38.4 meV FWHM.

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/content/aip/journal/jcp/132/9/10.1063/1.3324889
2010-03-01
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nuclear quantum effects in the structure and lineshapes of the N2 near-edge x-ray absorption fine structure spectrum
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/9/10.1063/1.3324889
10.1063/1.3324889
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