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Theoretical study of ClRG (rare gas) complexes and transport of Cl through RG (RG = He–Rn)
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10.1063/1.3598472
/content/aip/journal/jcp/135/2/10.1063/1.3598472
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/2/10.1063/1.3598472

Figures

Image of FIG. 1.
FIG. 1.

Comparison of experimental (Ref. 6) and computed reduced mobility values for Cl in Ar at 297 K with selected basis sets and constant correlation method. All values are corrected for BSSE on a point-by-point basis.

Image of FIG. 2.
FIG. 2.

Comparison of experimental (Ref. 6) and computed reduced mobility values for Cl in Ar at 297 K with selected correlation methods and constant basis set. All values are corrected for BSSE on a point-by-point basis.

Image of FIG. 3.
FIG. 3.

Interaction potentials for Cl in the rare gases in region of minima.

Image of FIG. 4.
FIG. 4.

Comparison of experimental (Refs. 6 and 41) and computed reduced mobility values for isotopes 35Cl and 37Cl in He at 300 K.

Image of FIG. 5.
FIG. 5.

Reduced mobility of 35Cl in He as functions of field strength and temperature.

Image of FIG. 6.
FIG. 6.

Variation of zero-field reduced mobility for 35Cl in He with gas temperature. Horizontal line is the polarization limit (Langevin mobility).

Image of FIG. 7.
FIG. 7.

Comparison of calculated and experimental (Ref. 9) products of the gas number density and the diffusion coefficient parallel to the field for Cl in Ne at 300 K.

Tables

Generic image for table
Table I.

Properties of the 35Cl–Ar potentials at 300 K. Column 1 lists the method/basis set employed for the potential energy calculation. , , δ, and χ are measures of agreement between the calculated and experimental mobility values, as defined in Sec. II of the text. Section II also gives a detailed description of the basis sets employed in the CCSD(T) calculations.  D e is the well depth (millihartree), R e is the separation at the potential minimum (Angstrom), and σ0 is the separation (Angstrom) at which the potential energy changes sign.

Generic image for table
Table II.

Characteristic features and spectroscopic constants for F–RG, Cl–RG, and Br–RG. All values were calculated at the RCCSD(T) level for the most abundant naturally occurring isotopes. Here, R e is the equilibrium bond length in Å, D e is the depth of the potential in cm−1, D 0 is the energy difference in cm−1 between the zero-point and the asymptote, ω e is the harmonic vibrational frequency in cm−1, ω e x e is the anharmonicity constant in cm−1, B e is the equilibrium rotational constant in cm−1 at the minimum, and k is the harmonic force constant in Nm−1.

Generic image for table
Table III.

Statistical comparison of theoretical and experimental transport properties for Cl ions in RG. The properties listed are the reduced mobility (K 0), the product of the gas number density and the ion diffusion coefficient along the direction of the electric field (n 0 D L ), and the gas temperature (T, Kelvin). Range gives the range of E/n 0 in Td, N is the number of experimental data points in range, %E and %C, are the estimated maximum errors in the experiments and in the present calculations, respectively, and δ and χ are the statistical quantities described in Sec. II and earlier work.62 The first pair of statistical quantities are for 35Cl and the last for 37Cl.

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/content/aip/journal/jcp/135/2/10.1063/1.3598472
2011-07-14
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical study of Cl−RG (rare gas) complexes and transport of Cl− through RG (RG = He–Rn)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/2/10.1063/1.3598472
10.1063/1.3598472
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