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Vibration-vibration and vibration-translation energy transfer in H2-H2 collisions: A critical test of experiment with full-dimensional quantum dynamics
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10.1063/1.4793472
/content/aip/journal/jcp/138/10/10.1063/1.4793472
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/10/10.1063/1.4793472

Figures

Image of FIG. 1.
FIG. 1.

Jacobi coordinates for the tetratomic system.

Image of FIG. 2.
FIG. 2.

Cross sections for the 1001 initial state as a function of the center-of-mass collision energy. The top curve denotes the elastic cross section and the thick dotted curve represents the total inelastic cross section. The main contribution to the inelastic process comes from the 0011 final state and, above 540 K, from the 1201 channel. Rotational transitions are more predominant than the VV transition at higher collision energies.

Image of FIG. 3.
FIG. 3.

Cross sections for the 1201 initial state as a function of the center-of-mass collision energy. As in Fig. 2 , the top curve denotes the elastic cross section while the thick dotted curve represents the total inelastic cross section. The latter is dominated by the 1201 → 1001 transition. At higher energies, additional transitions involving rotational changes in one or both molecules make significant contributions to the inelastic cross section.

Image of FIG. 4.
FIG. 4.

Cross sections for the 2000 initial state as a function of the center-of-mass collision energy. The solid curve on the top represents the elastic cross section. The contribution to the total inelastic cross section (thick dotted curve) arises mainly from VT process (1000) at low energies and the VV process (1010) in the small window of 340-470 K. At higher energies, mainly rotational excitation contributes to the inelastic cross section.

Image of FIG. 5.
FIG. 5.

Cross sections for the 2002 initial state as a function of the center-of-mass collision energy. The solid dark curve corresponds to the elastic cross section which dominates at energies above 3 × 10−4 K. The dominant inelastic channel is the quasi-resonant RR transition that leads to the 2200 final state. This process is equivalent to the QRRR transfer discussed in Ref. 55 .

Image of FIG. 6.
FIG. 6.

Cross sections for the 2001 initial state as a function of the center-of-mass collision energy. As in Fig. 4 , the total inelastic cross section has three different regions in which a single process dominates the cross section. This is comprised of the resonant VV transition 2001 → 0021, followed by the non-resonant 2001 → 1011 VV transition, and finally, the rotational excitation channels.

Image of FIG. 7.
FIG. 7.

Rate constants for different VV and VT transitions as functions of the temperature. The symbol “*” on the legend of the 0011 → 1001 and 1010 → 2000 indicates that the curves were obtained by detailed balance from the 1001 → 1100 and 2000 → 1010 transitions, respectively. The acronyms in parenthesis, VT and VV denote vibration-translation and vibration-vibration transitions, while Res VV denotes resonant VV transition.

Tables

Generic image for table
Table I.

The first and second columns show the choice of the basis set and the cut-off energies. In the first column o-H2 and p-H2 stands for ortho-H2 and para-H2, respectively. The basis set is denoted by the maximum rotational quantum number j included in each relevant vibrational level v of the H2 molecule. For instance, for ortho-para H2 {0,9;1,7-0,10;1,6} means that for the ortho-H2 we have included rotational states up to j v = 0 = 9 in the v = 0 vibrational level and j v = 1 = 7 in v = 1. The third column shows the number of channels involved at each step of the calculations. Para-para and ortho-para H2 require calculations for each inversion symmetry (positive and negative), while for ortho-ortho H2 collisions, besides inversion, positive and negative exchange-permutation symmetries also need to be accounted for.

Generic image for table
Table II.

Comparison of H2-H2 rate coefficients for different transitions from the present study and available experimental and theoretical data.

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/content/aip/journal/jcp/138/10/10.1063/1.4793472
2013-03-08
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Vibration-vibration and vibration-translation energy transfer in H2-H2 collisions: A critical test of experiment with full-dimensional quantum dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/10/10.1063/1.4793472
10.1063/1.4793472
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