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Efficient quantum-classical method for computing thermal rate constant of recombination: Application to ozone formation
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10.1063/1.4711760
/content/aip/journal/jcp/136/18/10.1063/1.4711760
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/18/10.1063/1.4711760

Figures

Image of FIG. 1.
FIG. 1.

Spectrum of states of 16O18O16O with J = 30 (K a = 5, K b = 20) near threshold for dissociation. Slices of PES along two channels show the main covalent well and two shallow vdW wells. Bound states are shown by solid lines, while scattering resonances at energies above the threshold are shown by dashed lines. Energies of states and their vibrational character are given in Table II. In this model the overall rotation and the bending motion of ozone are treated adiabatically.

Image of FIG. 2.
FIG. 2.

Schematic of (J, K)-distribution for two upper vibrational states. Red × indicate values of J and K that correspond to bound states (energy is below threshold). Blue dots and green circles are used to show the values of J and K that correspond to scattering resonances (energy is above threshold). See text for details. State 51 is a normal mode state, while state 49 is a local mode state. Insets show their vibrational wave functions in the bond length coordinates.

Image of FIG. 3.
FIG. 3.

Examples of relative orientations of the triatomic molecule (gray triangle), the angular momentum vector J, and its projection K onto the principal axis of inertia I a for: (a) a symmetric normal mode state; (b) an asymmetric local mode state.

Image of FIG. 4.
FIG. 4.

Convergence studies for contributions κ(n) of two upper vibrational states into the third-order recombination rate constant. Corresponding statistical errors are shown as δκ(n).

Image of FIG. 5.
FIG. 5.

Dependence of the rotationally weighted stabilization cross sections on the quasi-classical quantum numbers J and K, as defined by Eq. (28). Results for two upper vibrational states are shown. Color indicates magnitude of the cross section, decreasing from red to violet.

Image of FIG. 6.
FIG. 6.

Ro-vibrational energy distribution of the metastable states, as dictated by classical dynamics simulations of O + O2 collisions at room temperature. Dashed line indicates the dissociation threshold, where E tot = E rot + E vib = 0.

Image of FIG. 7.
FIG. 7.

Energy transfer functions (black dots) and (red circles) for three initial vibrational states: (a) n = 51; (b) n = 45; and (c) n = 41. Blue curves show the fit of each shoulder of by a double exponential model. Arrow indicates the drop-off point.

Tables

Generic image for table
Table I.

Rotationally averaged cross sections (a0 2) for vibrational state-to-state transitions.

Generic image for table
Table II.

Contributions of vibrational states into the third-order recombination rate constant.

Generic image for table
Table III.

Fitting parameters in a simple model for energy dependence of cross section for rotationally averaged vibrational state-to-state transitions.

Generic image for table
Table IV.

Parameters of the energy transfer functions.

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/content/aip/journal/jcp/136/18/10.1063/1.4711760
2012-05-10
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Efficient quantum-classical method for computing thermal rate constant of recombination: Application to ozone formation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/18/10.1063/1.4711760
10.1063/1.4711760
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