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Full-dimensional quantum dynamics calculations of H2–H2 collisions
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10.1063/1.3511699
/content/aip/journal/jcp/134/1/10.1063/1.3511699
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/1/10.1063/1.3511699
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Convergence of the state-to-state cross sections for + collisions with respect to the number of terms in the angular expansion of the interaction potential for a collision energy of 10 K. The black distribution corresponds to the Hinde PES and the red distribution corresponds to the BMKP PES (taken from Ref. 41).

Image of FIG. 2.
FIG. 2.

Vibrational relaxation cross sections as a function of the collision energy for + , + , and H + collisions. The bold line corresponds to the Hinde PES while the thin line corresponds to the BMKP PES (taken from Ref. 41).

Image of FIG. 3.
FIG. 3.

State-to-state cross sections for + , H + , and H + collisions at an incident kinetic energy of 10 K. The black distribution corresponds to the Hinde PES while the white and dashed distribution corresponds to the BMKP PES (taken from Ref. 41).

Image of FIG. 4.
FIG. 4.

Comparison of total inelastic cross sections for + collisions with state-to-state cross sections corresponding to the near-resonant (1200) and the next leading (1000) final states as a function of the collision energy.

Image of FIG. 5.
FIG. 5.

Inelastic cross sections for + + collisions from ultracold to thermal energies. The bold line corresponds to the Hinde PES while the thin solid and dashed lines correspond, respectively, to the BMKP and BMKPE PESs (taken from Ref. 41).

Image of FIG. 6.
FIG. 6.

Rate coefficient for vibrational relaxation of in collisions with as a function of the temperature. Results on the Hinde PES are shown by the bold curve while that on the BMKP and BMKPE PESs are shown, respectively, by the thin solid and dashed curves (taken from Ref. 41). Experimental results of Audibert et al. (Ref. 64) are shown by filled circles with error bars.

Image of FIG. 7.
FIG. 7.

Interaction potential, , obtained from BMKP (thin black curve), BMKPE (dashed curve), Hinde (thick black curve), and DJ (dotted curve) PESs as a function of R, computed for a.u., , and .

Image of FIG. 8.
FIG. 8.

Elastic cross section for + collisions from ultracold to thermal energies. The thick curve corresponds to the Hinde PES while the thin curve corresponds to the BMKP PES (taken from Ref. 41).

Image of FIG. 9.
FIG. 9.

Elastic cross sections as functions of the collision energy for + collisions. The bold curve corresponds to the Hinde PES while the thin solid curve corresponds to the BMKP PES (taken from Ref. 41) and the thin dashed curve corresponds to the DJ PES (taken from Ref. 37).

Image of FIG. 10.
FIG. 10.

Same as Fig. 9 but for a restricted range of collision energies for which experimental data are available. Experimental results of Bauer et al. (Ref. 65) are also shown. The experimental results have been multiplied by a factor of 2 to be consistent with the cross section formula adopted in this work.

Image of FIG. 11.
FIG. 11.

State-to-state cross sections for rotational excitation in + collisions as functions of the collision energy. The thick black curve corresponds to the Hinde PES while the thin black curve denotes the BMKP PES (taken from Ref. 41). The red and dashed curves, respectively, denote results obtained by Otto et al. (taken from Refs. 45 and 46) and Lee et al. (Ref. 37) using the DJ PES.

Image of FIG. 12.
FIG. 12.

Rate coefficient as a function of the temperature for + + collisions. The bold curve corresponds to the Hinde PES while the thin solid curve corresponds to the BMKP PES (taken from Ref. 41). Experimental results of Maté et al. (Ref. 52) are also shown.

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/content/aip/journal/jcp/134/1/10.1063/1.3511699
2011-01-03
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Full-dimensional quantum dynamics calculations of H2–H2 collisions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/1/10.1063/1.3511699
10.1063/1.3511699
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