1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Nuclear dynamics during the resonant Auger decay of water molecules
Rent:
Rent this article for
USD
10.1063/1.3117902
/content/aip/journal/jcp/130/15/10.1063/1.3117902
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/15/10.1063/1.3117902

Figures

Image of FIG. 1.
FIG. 1.

Cut through the PESs of five of the calculated core-excited states and the GS: state (bold, continuous), (bold, dotted-dashed), and (bold, dashed); and in normal lines. The OH distances are kept at the equilibrium value of GS and the angle is varied. Note that for a better comparison, the potentials of the core-excited states are shifted downward by 530 eV.

Image of FIG. 2.
FIG. 2.

Cut through the PESs of five of the calculated core-excited states and the GS: state (bold, continuous), (bold, continuous), and (bold, dashed); and in normal lines. One OH distance and the HOH angle are kept at the equilibrium values of GS . Note that for a better comparison, the potentials of the core-excited states are shifted downward by 530 eV.

Image of FIG. 3.
FIG. 3.

Cut through the PESs of six of the calculated cationic states and the GS: the principal states are shown in bold, the shake-up states in normal lines ( and , dashed; , continuous). The OH distances are kept at the equilibrium value of GS and the angle is varied. Note that for a better comparison, the potentials of the cationic states are shifted downward by 10 eV.

Image of FIG. 4.
FIG. 4.

Cut through the PESs of six of the calculated cationic states and the GS: the principal states are shown in bold, the shake-up states in normal lines. One OH distance and the HOH angle are kept at the equilibrium values of GS . Note that for a better comparison, the potentials of the cationic states are shifted downward by 10 eV.

Image of FIG. 5.
FIG. 5.

Photoabsorption spectrum of . Calculated curve (dotted line) on top of experimental results taken from Ref. 36. Calculated are the absorption peaks of the O , , and transitions (core-excited , , and states).

Image of FIG. 6.
FIG. 6.

Photoabsorption spectrum of . For the calculation, the decay width was set to zero. The spectrum at the state is still structureless, while excitation lines in the (symmetric stretching and bending) and states (bending motion) become visible.

Image of FIG. 7.
FIG. 7.

O core-excited state. Lower line: calculated broad-band excitation Auger electron spectrum. Bold line and dots: experimental data taken from Ref. 7. Upper line: calculated spectrum plus background intensity parabola, as indicated by the experimentalists.

Image of FIG. 8.
FIG. 8.

Core-excited excited state. Calculated broad-band excitation Auger electron spectrum (bold line) on top of experimentally obtained curve (Ref. 3). The experimental photon bandwidth is 52 meV.

Image of FIG. 9.
FIG. 9.

Core-excited state. Calculated broad-band excitation Auger electron spectrum.

Image of FIG. 10.
FIG. 10.

Resonant Auger spectra after narrow-band excitation of the and intermediate states. Calculated results on top of experimental curves (bold lines) taken from Ref. 2. Horizontal polarization of the synchrotron radiation.

Image of FIG. 11.
FIG. 11.

Resonant Auger spectra after narrow-band excitation of the and intermediate states. Calculated results on top of experimental curves (dotted lines) taken from Ref. 2. Vertical polarization of the synchrotron radiation.

Image of FIG. 12.
FIG. 12.

Resonant Auger spectrum after narrow-band excitation of the state. The spectral features are similar to the broad-band case. The vibrational structure, however, becomes more pronounced.

Image of FIG. 13.
FIG. 13.

Time development of the resonant Auger spectrum after narrow-band excitation of the state. Duration of the pulse is 40 fs. Lower dotted line: spectrum after 18 fs; upper dotted line: spectrum after 32 fs; and continuous line: spectrum after 60 fs. After 18 fs, the spectrum still resembles the broad-band case. At 32 fs, the spectrum is nearly fully developed except for the fragment line at about 512 eV.

Image of FIG. 14.
FIG. 14.

Resonant Auger spectra after narrow-band excitation of the state. The excitation energy is varied ±0.6 eV around the resonance energy .

Image of FIG. 15.
FIG. 15.

Resonant Auger spectra after narrow-band excitation of the state. The transition energies and the vibrational modes of the intermediate state, which are in resonance, are 535.63 eV (0,0,0), 535.74 eV (1,1,0), 535.95 eV (2,3,0), and 536.23 eV (3,3,0), respectively.

Image of FIG. 16.
FIG. 16.

Resonant Auger spectrum (bold line) after narrow-band excitation of the state . Overlaps with some of the lowest eigenfunctions of the state are shown.

Image of FIG. 17.
FIG. 17.

Resonant Auger spectrum (bold line) after narrow-band excitation of the state . Overlaps with some of the lowest eigenfunctions of the state are shown.

Image of FIG. 18.
FIG. 18.

Resonant Auger spectrum (bold line) after narrow-band excitation of the state . Overlaps with some of the lowest eigenfunctions of the state are shown.

Image of FIG. 19.
FIG. 19.

Resonant Auger spectrum (bold line) after narrow-band excitation of the state . Overlaps with some of the lowest eigenfunctions of the state are shown.

Image of FIG. 20.
FIG. 20.

Resonant Auger spectrum (bold line) after narrow-band excitation of the state . Overlaps with some of the lowest eigenfunctions of the state are shown. The numbers for the eigenfunctions indicate increasing eigenenergy.

Image of FIG. 21.
FIG. 21.

Resonant Auger spectrum (bold line) after narrow-band excitation of the state . Overlaps with some of the lowest eigenfunctions of the state are shown. The numbers for the eigenfunctions indicate increasing eigenenergy.

Tables

Generic image for table
Table I.

Vertical energies and fragmentation limits of core-excited . (The electronic minimum of the neutral GS is at −536.8 eV.)

Generic image for table
Table II.

Vertical energies and electronic fragmentation limits of .

Generic image for table
Table III.

Relation of partial decay widths for horizontal and vertical polarizations after excitation of and intermediate states.

Loading

Article metrics loading...

/content/aip/journal/jcp/130/15/10.1063/1.3117902
2009-04-16
2014-04-24
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nuclear dynamics during the resonant Auger decay of water molecules
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/15/10.1063/1.3117902
10.1063/1.3117902
SEARCH_EXPAND_ITEM