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Semiclassical wave packet study of anomalous isotope effect in ozone formation
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10.1063/1.2778432
/content/aip/journal/jcp/127/15/10.1063/1.2778432
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/15/10.1063/1.2778432

Figures

Image of FIG. 1.
FIG. 1.

Two views of the potential energy surface used here to study recombination. The well depth is . Energies of the contour lines are given in eV. Shaded area shows configuration space below the classical dissociation limit . Circles represent the initial wave packets.

Image of FIG. 2.
FIG. 2.

(Color online): Autocorrelation functions obtained from propagations of a wave packet with initial coordinates , , and : (a) Semiclassical results calculated with all trajectories (black dashed) and with chaotic trajectories removed using new aproach (green solid). The standard propagation starts failing at about and the advantage of the cutoff method is clearly seen. (b) Semiclassical (green solid) vs quantum (red dashed) results at shorter propagation times. See text for details.

Image of FIG. 3.
FIG. 3.

Half spectra calculated from semiclassical propagation of the wave packets placed initially in (a) and (b) channels. Propagation time was , , . Initial positions for packets were , , 8.0, 9.0, 10.0, 12.0, and for lines 1–6 in frame (a); and , , 8.0, 9.0, 10.0, 12.0, and for lines 1–6 in frame (b).

Image of FIG. 4.
FIG. 4.

Modulus of the wave functions for two metastable states at and obtained from semiclassical propagation of a Gaussian wave packet with , , and The wave functions are entirely localized in the closed channel and the lifetimes are very large.

Image of FIG. 5.
FIG. 5.

Modulus, real, and imaginary parts of the wave function for the metastable state at obtained from semiclassical propagation of a Gaussian wave packet with , , and The wave function is entirely localized in the open channel and the lifetime is short.

Image of FIG. 6.
FIG. 6.

Eigenfuctions (obtained from diagonalization) for the bound states in the range from . Transformation of the normal mode character into the local mode character is clearly seen. States are numbered starting at the ground vibrational state.

Image of FIG. 7.
FIG. 7.

(Color) Formation process of an asymmetric ozone isotopomer through two entrance channels different by the . Solid and dashed lines represent bound and metastable states, respectively. See text and Appendix for discussion.

Tables

Generic image for table
Table I.

Energies and widths of bound and metastable states of in the vicinity of the energy range using 2D potential from Eq. (1). These data were obtained via Prony analysis of autocorrelation functions calculated using semiclassical propagation of wave packets shown in Fig. 1.

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/content/aip/journal/jcp/127/15/10.1063/1.2778432
2007-10-18
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Semiclassical wave packet study of anomalous isotope effect in ozone formation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/15/10.1063/1.2778432
10.1063/1.2778432
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