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Effect of electron correlation and shape resonance on photoionization from the S1 and S2 states of pyrazine
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10.1063/1.4765374
/content/aip/journal/jcp/137/19/10.1063/1.4765374
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/19/10.1063/1.4765374

Figures

Image of FIG. 1.
FIG. 1.

Time–energy maps of (a) photoelectron intensity and (c) photoelectron anisotropy parameter β 2 for pyrazine observed by time-resolved photoelectron imaging.9,10 (b) Total photoelectron intensity in (1+1) resonance-enhanced multiphoton ionization (circles) and three-component fit as a function of pump–probe delay (lines).9,10

Image of FIG. 2.
FIG. 2.

Main configurations of (a) D0 and (c) S2 and relevant configurations for one-photon ionization of D0–S2, (b) and (d).

Image of FIG. 3.
FIG. 3.

Magnitudes of transition dipole moments of D0 ← S1 ionization for (a) s and d and (b) g waves and their phases for (c) s and d and (d) g waves. The continuum state wave functions are designated by Γ(l |m|), where Γ, l, and m are, respectively, the symmetry species, the angular momentum, and its projection on the molecular z axis.

Image of FIG. 4.
FIG. 4.

Magnitudes of transition dipole moments of D0–S2 ionization for (a) s and d and (b) g waves and their phases for (c) s and d and (d) g waves. The continuum state wave functions are designated by Γ(l |m|), where Γ, l, and m are, respectively, the symmetry species, the angular momentum, and its projection on the molecular z axis.

Image of FIG. 5.
FIG. 5.

Partial cross sections from randomly oriented (a) S1 and (b) S2 states to D0 as a function of PKE. Solid, dashed, dotted, and dotted-dashed lines indicate ka g , kb 1g , kb 2g , and kb 3g continua, respectively.

Image of FIG. 6.
FIG. 6.

Calculated (a) σ(E), (b) β 2(E), and (c) β 4(E) as a function of PKE: solid, dashed, and dotted-dashed lines correspond to D0 ← S1, D1 ← S2, and D0 ← S2 ionizations, respectively. Observed β n (E) at t = 13 fs and t > 100 fs (averaged) are indicated by filled circles and open squares, respectively. The vertical lines indicate the maximum PKE for ionization to D1.

Image of FIG. 7.
FIG. 7.

Polar plots of observed and calculated PADs at 0.9 and 0.5 eV. Observed PADs (a) and (c) have a delay of 13 fs, while (b) and (d) were PADs averaged from 100 to 393 fs. Calculated PADs for (e) D0 ← S2, (f) and (h) D0 ← S1, and (g) D1 ← S2.

Image of FIG. 8.
FIG. 8.

Calculated photoelectron anisotropy parameter β 2(E) for D1–S2 (solid lines), D0–S1 (dashed lines), and D0–S2 (dotted-dashed lines) by FOCI/CMSXα using transition state potentials of D0(n−1) and D1(π −1) with parameter α = 0.85. Observed β 2(E) at t = 13 fs and t > 100 fs (averaged) are indicated by filled circles and open squares, respectively.

Image of FIG. 9.
FIG. 9.

Calculated partial cross sections of ka g continuum and photoelectron anisotropy parameter β 2(E) for D1–S2 (solid lines) and D0–S1 (dashed lines) by FOCI/CMSXα method with (a) α = 1.00 and (b) 1.07. D0–S1 and D1–S2 are calculated at the S1 and S0 equilibrium geometries, respectively.

Tables

Generic image for table
Table I.

Vertical excitation and ionization energies in eV and second moments of charge distribution in atomic units.

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/content/aip/journal/jcp/137/19/10.1063/1.4765374
2012-11-21
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Effect of electron correlation and shape resonance on photoionization from the S1 and S2 states of pyrazine
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/19/10.1063/1.4765374
10.1063/1.4765374
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