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Theoretical study of complexes and transport of through RG
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10.1063/1.3132543
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Affiliations:
1 Department of Science, Chatham University, Pittsburgh, Pennsylvania 15232, USA
2 School of Chemistry, University of Southampton, Highfield, Southampton S017 1BJ, United Kingdom
3 Department of Chemistry, University of Utah, Salt Lake City, Utah 84112, USA
4 School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom
a) Electronic mail: timothy.wright@nottingham.ac.uk.
J. Chem. Phys. 130, 194305 (2009)
/content/aip/journal/jcp/130/19/10.1063/1.3132543
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/19/10.1063/1.3132543

## Figures

FIG. 1.

Calculated RCCSD(T) potential energy curves for —see text for basis sets.

FIG. 2.

Calculated RCCSD(T) potential energy curves for —see text for basis sets.

FIG. 3.

Parallel and perpendicular temperatures for in He (313 K). Calculated values are shown by the solid line; experimental values from Ref. are the points, with the error bars being the values. is given in Td.

FIG. 4.

Mobility of in He at 313 K. Calculated values are shown by the solid line; experimental values from Ref. are the points. The bold error bars are the values reported in Ref. , with the larger error bars being . is given in units of , is given in Td.

FIG. 5.

Parallel and perpendicular temperatures for in Ar (300 K). Calculated values are shown by the solid line; experimental values from Ref. are the points, with the error bars being the values. is given in Td.

FIG. 6.

Mobility of in Ar at 300 K. Calculated values are shown by the solid line; experimental values from Ref. are the points, with the error bars being the values. is given in units of , is given in Td.

FIG. 7.

Skewness parameter, for in Ar. Calculated values are shown by the solid line; experimental values from Ref. are the points, with the error bars being the values. is given in Td; the skewness is a dimensionless quantity.

FIG. 8.

Mobility of in RG at 300 K. is given in units of , is given in Td.

FIG. 9.

Mobility of in RG at 300 K. is given in units of , is given in Td.

FIG. 10.

Comparison of mobility curves for (solid line) and (dashed line) in Ar. is given in units of , is given in Td. The right-hand trace is a zoom-in of the curve, showing the presence of a mobility minimum.

## Tables

Table I.

Spectroscopic constants for calculated at the RCCSD(T) level—see text for basis sets. The quantities refer to the following isotopes: , , , , , and . Here, the symbols represent the usual spectroscopic quantities (Ref. ): is the equilibrium bond length, is the depth of the potential; is the energy between the zero-point and the asymptote, is the harmonic vibrational frequency, is the anharmonicity constant, is the equilibrium rotational constant, is the vibration-rotation parameter, and is the harmonic force constant. The superscript “Morse” is self-explanatory.

Table II.

Spectroscopic constants for calculated at the RCCSD(T) level—see text for basis sets. The quantities refer to the following isotopes: , , , , , and . Here, the symbols represent the usual spectroscopic quantities (Ref. ); is the equilibrium bond length, is the depth of the potential; is the energy between the zero-point and the asymptote, is the harmonic vibrational frequency, is the anharmonicity constant, is the equilibrium rotational constant, is the vibration-rotation parameter, and is the harmonic force constant. The superscript Morse is self-explanatory.

Table III.

Spectroscopic constants for calculated at the RHF and, in square brackets, the RCCSD(T) levels—see text for basis sets. The quantities refer to the following isotopes: , , , , , and . Here, the symbols represent the usual spectroscopic quantities (Ref. ). RCCSD(T) values are taken from Table .

Table IV.

Spectroscopic constants for calculated at the RHF and, in square brackets, the RCCSD(T) levels—see text for basis sets. The quantities refer to the following isotopes: , , , , , and . Here, the symbols represent the usual spectroscopic quantities (Ref. ). RCCSD(T) values are taken from Table .

/content/aip/journal/jcp/130/19/10.1063/1.3132543
2009-05-19
2014-04-24

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