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Mixed quantum-classical theory for the collisional energy transfer and the rovibrational energy flow: Application to ozone stabilization
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10.1063/1.3576103
/content/aip/journal/jcp/134/14/10.1063/1.3576103
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/14/10.1063/1.3576103

Figures

Image of FIG. 1.
FIG. 1.

Potential energy surface of O3 in two dimensions. The main well and two van der Waals wells are clearly seen. The insert shows an expanded view of the vdW well and reef. Contour lines of the main well are given from –1 eV to 0 (dissociation threshold) with a step of 0.2 eV. Contour lines of the vdW well are given from −200 cm−1 to 0 with a step of 50 cm−1. The cross-shaped part of the grid (white) is used in calculations; grey area of the configuration spase is neglected.

Image of FIG. 2.
FIG. 2.

Points of the working grid transferred from the internal coordinates into the laboratory reference frame (Cartesian). Equilibrium geometry of O3 is shown. Geometry of the vdW minimum is indicated by arrows. Note that molecular geometries are distorted in the figure due to different ranges (and scales) for X and Y.

Image of FIG. 3.
FIG. 3.

Wave functions of several states near the dissociation threshold of 16O18O16O with J = 19 (K a = 4, K b = 12). Energies and assignments are given in Table II. One contour line is given at ± 0.01.

Image of FIG. 4.
FIG. 4.

Trajectory of Ar + O3 collision showing large transfer of the angular momentum. Different frames of the figure give time evolution of the (a) distance between Ar and O3; (b) mean interaction potential; (c) internal energy of O3; (d) angular momentum of O3; (e) rotational energy of O3. Frame (f) shows geometry of this collision.

Image of FIG. 5.
FIG. 5.

Same as Fig. 4, but for the case when the rotational energy transfer is small, while the vibrational energy transfer is significant. Frame (e) gives time evolution of projection of angular momentum vector. Geometry of collision is discussed in the text.

Image of FIG. 6.
FIG. 6.

Same as Figs. 4 and 5, but for the case of supercollision. Two sequential Ar-O encounters are easily recognized in frame (b). The high-J plateau is seen in frame (c). Parameters of collision are discussed in the text.

Tables

Generic image for table
Table I.

Fitting coefficients of the bending energy correction function of Eq. (70) for 16O18O16O.

Generic image for table
Table II.

Spectrum of 16O18O16O for J = 19 (K a = 4, K b = 12) near the dissociation threshold.

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/content/aip/journal/jcp/134/14/10.1063/1.3576103
2011-04-12
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Mixed quantum-classical theory for the collisional energy transfer and the rovibrational energy flow: Application to ozone stabilization
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/14/10.1063/1.3576103
10.1063/1.3576103
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