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An exchange-Coulomb model potential energy surface for the Ne–CO interaction. II. Molecular beam scattering and bulk gas phenomena in Ne–CO mixtures
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10.1063/1.3285721
/content/aip/journal/jcp/132/2/10.1063/1.3285721
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/2/10.1063/1.3285721

Figures

Image of FIG. 1.
FIG. 1.

Angular dependence of the location of the repulsive wall corresponding to the turning point in the center-of-mass system for an elastic binary collision between Ne and CO at total relative energies : results are shown for the XC(fit), S2, and SAPT PESs.

Image of FIG. 2.
FIG. 2.

State-to-state differential cross sections for scattering for an average collision energy of for three PESs and experimental results from Ref. 20. In each panel, the experimental results have been scaled vertically to match the average integral cross section computed from the three surfaces. The calculated curves are identified as in Fig. 1.

Image of FIG. 3.
FIG. 3.

State-to-state relative product densities at 711 and for S2 and surfaces and experimental results from Ref. 19. The vertical scale is arbitrary but corresponds roughly to cross sections in computed on S2.

Image of FIG. 4.
FIG. 4.

Bottom panel: integral cross sections for transitions at for three PESs. The points from each surface are connected by lines to make it easier to follow the patterns. Top panel: density-to-flux factors computed for the PES at , in which is the relative speed of the colliders, is the final laboratory-frame speed of the scattered molecule, and the angular brackets indicate a weighted average over the scattering angle in which the differential cross section is employed as the weighting function.

Image of FIG. 5.
FIG. 5.

Computed pressure broadening coefficients and experimental results for IR fundamental and overtone lines. Experimental data for the 2-0 band are from Ref. 23. Data for the 1-0 band are from Ref. 24, except for the single point at from Ref. 51. Points labeled “inelastic” were determined with Eq. (5). Points labeled “approx S-G” were determined with Eq. (6).

Tables

Generic image for table
Table I.

Temperature dependence of the interaction second virial coefficient for Ne–CO mixtures.

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Table II.

Measured and computed pressure broadening coefficients for pure rotational transitions. All coefficients are given in units of . Experimental data are from Ref. 21 for the line and from Ref. 22 for the line.

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Table III.

Comparison of calculated and experimental values for the binary diffusion coefficient of Ne–CO mixtures. The first row associated with each temperature gives the CT values for the diffusion coefficient; the second row gives the corresponding MM value.

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Table IV.

Comparison of calculated and experimental interaction shear viscosity values for Ne–CO binary mixtures. The upper row at each temperature gives CT values while the lower row gives MM approximation values for . The final column gives values of extracted from the data of Ref. 29.

Generic image for table
Table V.

Comparison between calculated and experimental values of the mixture shear viscosity (units in ). The first row associated with each pair contains results obtained using the PES, the second row contains results obtained using the S2 PES, and the third row contains results obtained using the SAPT PES. is given by .

Generic image for table
Table VI.

Comparison between calculated and experimental mixture thermal conductivities for Ne–CO mixtures at (units: ).

Generic image for table
Table VII.

Thermal diffusion factor for Ne–CO mixtures at temperature . The experimental results are from Ref. 28.

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Table VIII.

Relative behaviors of the four PESs in predicting thermal diffusion including the average absolute deviations (AAD) between calculated and experimental results.

Generic image for table
Table IX.

A summary of the predictive abilities of various Ne–CO PESs; see Secs. III and IV for details.

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/content/aip/journal/jcp/132/2/10.1063/1.3285721
2010-01-13
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: An exchange-Coulomb model potential energy surface for the Ne–CO interaction. II. Molecular beam scattering and bulk gas phenomena in Ne–CO mixtures
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/2/10.1063/1.3285721
10.1063/1.3285721
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