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Simulation of x-ray absorption near-edge spectra and x-ray fluorescence spectra of optically excited molecules
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10.1063/1.2173243
/content/aip/journal/jcp/124/9/10.1063/1.2173243
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/9/10.1063/1.2173243
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Figures

Image of FIG. 1.
FIG. 1.

Oxygen -edge XANES of water. Calculations are performed at the HF level using the basis. Excited states are calculated within TDHF. Also shown are experimental and computed spectra from Ref. 15. The line width .

Image of FIG. 2.
FIG. 2.

Oxygen -fluorescence spectra of water. Electronic structure calculations are performed using HF with the basis set. Excited states are computed within TDHF. The x-ray excitation energy is . . Also shown are experimental and computed spectra from Ref. 21.

Image of FIG. 3.
FIG. 3.

Oxygen -edge XANES of methanol molecule. A B3LYP calculation with the basis has been performed. Excited states are calculated within TDDFT. . Also shown are the experimental and computed spectra taken from Ref. 14.

Image of FIG. 4.
FIG. 4.

Optical spectrum of methanol. TDDFT with the basis was employed.

Image of FIG. 5.
FIG. 5.

Oxygen -edge XANES of methanol. The solid line is the ground state and the dashed line is the optically excited state from (molecular orbital 7) to LUMO of with excitation energy of . The dot-dashed line is the optically excited state from (molecular orbital 6) to LUMO of (one of the strongest transitions in the optical spectrum). .

Image of FIG. 6.
FIG. 6.

Oxygen -fluorescence spectra of methanol. Ground state calculations are performed using HF with the D95V basis set. Excited states are computed within TDHF. The x-ray excitation energy is . . Also shown is the computed spectrum from Ref. 23.

Image of FIG. 7.
FIG. 7.

Optical spectrum of methanol calculated with TDHF and the D95V basis.

Image of FIG. 8.
FIG. 8.

Oxygen -fluorescence spectra of methanol in the ground state and lowest excited states. Ground state calculations are performed within HF using the D95V basis set. Excited state calculations are performed within TDHF. The x-ray excitation energy is . The inset shows a zoomed spectrum of the excited state along with that of the ground state. .

Image of FIG. 9.
FIG. 9.

Nitrogen -edge XANES of benzonitrile. (a) Ground state calculations are performed using B3LYP with the basis set. Excited states are calculated using TDDFT. The peak splitting is (b) Ground state calculations are performed using HF with the basis set. Excited states are calculated using TDHF. The peak splitting is . .

Image of FIG. 10.
FIG. 10.

Optical absorption of benzonitrile calculated using TDDFT (left) and TDHF (right). The basis set was employed in both calculations.

Image of FIG. 11.
FIG. 11.

Nitrogen -edge XANES of benzonitrile. Ground state electronic structure calculations are performed using B3LYP with the basis set. Excited states are computed using TDDFT. The upper trace is the ground state; middle and lower traces are the optically excited states from HOMO (molecular orbital 27) to LUMO (molecular orbital 28) with excitation energy of and from (molecular orbital 24) to LUMO with excitation energy of , respectively. .

Image of FIG. 12.
FIG. 12.

Nitrogen -edge XANES of benzonitrile molecule. Ground state electronic structure calculations are performed using HF with the basis set. The solid (dashed) line is the ground state (optically excited state from HOMO to LUMO with excitation energy of ). .

Image of FIG. 13.
FIG. 13.

Optical spectrum of calculated using TDHF with the basis.

Image of FIG. 14.
FIG. 14.

S -edge XANES of . Ground state calculations are performed using HF with the basis. Excited states are calculated using TDHF. The top trace is the ground state; the middle two are the optically excited states from HOMO (molecular orbital 9) to LUMO with excitation energy of and from to LUMO with excitation energy of . The bottom trace is the optically excited state from to LUMO with excitation energy of . .

Image of FIG. 15.
FIG. 15.

S -edge fluorescence and XANES of . Ground state calculations are performed using HF with the basis. Excited states are calculated using TDHF. For XANES and for fluorescence .

Image of FIG. 16.
FIG. 16.

Left column: titanium -edge XANES (top) and fluorescence (bottom); right column: titanium -edge XANES (top) and fluorescence (bottom) of . For -edge (-edge) edge XANES, ground state calculations are performed within HF using the basis. For fluorescence, ground state calculations are performed within B3LYP (HF) using the basis. The excitation energy used for is 457 . .

Image of FIG. 17.
FIG. 17.

Optical spectrum of (TDHF with the basis).

Image of FIG. 18.
FIG. 18.

Ti -edge XANES of . The top trace is the ground state. The second and third from the top and the fourth and fifth from top are the excited states with excitation energies of 6.62 and , respectively. Ground state calculations are performed within HF using the basis. Excited states are computed using TDHF. .

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/content/aip/journal/jcp/124/9/10.1063/1.2173243
2006-03-02
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Simulation of x-ray absorption near-edge spectra and x-ray fluorescence spectra of optically excited molecules
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/9/10.1063/1.2173243
10.1063/1.2173243
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