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Intramolecular electron dynamics in the ionization of acetylene by an intense laser pulse
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10.1063/1.4794130
/content/aip/journal/jcp/138/10/10.1063/1.4794130
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/10/10.1063/1.4794130
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Stationary, spatial orbitals of the ground state acetylene molecule. The C–H internuclear distance is and the C–C distance is . Shown is the value of in units of [see Eq. (5) ]. Panels (a) and (b) depict the core orbitals 1σ g and 1σ u , panels (c)–(e) picture the 2σ g , 2σ u , and 3σ g orbitals, and (f) the 1π u orbital. Note that there are two degenerate 1π u orbitals which have the same function. The positions of the C atoms (•) and the H atoms (○) are indicated in each panel. Panel (g) depicts , the ground state orbital densities integrated over ρ and φ. Note that the 1σ g and 1σ u curves lie almost on top of each other.

Image of FIG. 2.
FIG. 2.

(a) The total energy of the electronic ground state as a function of . Filled circles: HF energies (shifted vertically by −1.48E h ) of the present model, open triangles: HF energies calculated by GAMESS, and open squares: CASSCF energies calculated by GAMESS. (b) Ground state orbital energies ɛ n as a function of . The dashed lines represent the almost degenerate core orbitals. The dashed-dotted lines correspond to orbitals of π symmetry, while solid lines show σ orbitals. The occupied orbitals in the ground state are 1σ g , 1σ u , 2σ g , 2σ u , 3σ g , and 1π u . The line styles used for the occupied orbitals are the same as in Fig. 1(g) . is fixed at in both (a) and (b). The lowest unoccupied orbitals of each symmetry are the 3σ u , 4σ g , 1π g , and 2π u . On the scale of this plot, the 1π g and 2π u curves are almost overlapping. Note the break of the vertical axis.

Image of FIG. 3.
FIG. 3.

Electron ejection probability as a function of at (a) , (b) , and (c) . The different curves refer to the three different orbitals 2σ u (⧫), 3σ g (■), 1π u (▲), and the average ejection probability (•).

Image of FIG. 4.
FIG. 4.

Projections at C–H internuclear distance for (a) m = 3σ g and (b) m = 2σ u . The thick gray line in the background shows the temporal behavior of the laser field (not to scale). The peak value of the laser field is .

Image of FIG. 5.
FIG. 5.

Time evolution of b n (z, t) (in units of 1/a 0), at C–H internuclear distance . (a) Total density b(z, t) on logarithmic color scale, (b) , (c) , and (d) on linear color scale. (e) shows the laser field, which has .

Image of FIG. 6.
FIG. 6.

Time evolution of b n (z, t) (in units of 1/a 0), at C–H internuclear distance . (a) Total density b(z, t) on logarithmic color scale, (b) , (c) , and (d) on linear color scale. (e) shows the laser field, which has .

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/content/aip/journal/jcp/138/10/10.1063/1.4794130
2013-03-11
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Intramolecular electron dynamics in the ionization of acetylene by an intense laser pulse
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/10/10.1063/1.4794130
10.1063/1.4794130
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