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Theoretical study of complexes and transport of through RG
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10.1063/1.3132543
/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

Image of FIG. 1.
FIG. 1.

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

Image of FIG. 2.
FIG. 2.

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

Image of FIG. 3.
FIG. 3.

Parallel and perpendicular temperatures for in He (313 K). Calculated values are shown by the solid line; experimental values from Ref. 8 are the points, with the error bars being the values. is given in Td.

Image of FIG. 4.
FIG. 4.

Mobility of in He at 313 K. Calculated values are shown by the solid line; experimental values from Ref. 8 are the points. The bold error bars are the values reported in Ref. 8 , with the larger error bars being . is given in units of , is given in Td.

Image of FIG. 5.
FIG. 5.

Parallel and perpendicular temperatures for in Ar (300 K). Calculated values are shown by the solid line; experimental values from Ref. 9 are the points, with the error bars being the values. is given in Td.

Image of FIG. 6.
FIG. 6.

Mobility of in Ar at 300 K. Calculated values are shown by the solid line; experimental values from Ref. 8 are the points, with the error bars being the values. is given in units of , is given in Td.

Image of FIG. 7.
FIG. 7.

Skewness parameter, for in Ar. Calculated values are shown by the solid line; experimental values from Ref. 9 are the points, with the error bars being the values. is given in Td; the skewness is a dimensionless quantity.

Image of FIG. 8.
FIG. 8.

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

Image of FIG. 9.
FIG. 9.

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

Image of FIG. 10.
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

Generic image for table
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. 45 ): 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.

Generic image for table
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. 45 ); 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.

Generic image for table
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. 45 ). RCCSD(T) values are taken from Table I .

Generic image for 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. 45 ). RCCSD(T) values are taken from Table II .

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/content/aip/journal/jcp/130/19/10.1063/1.3132543
2009-05-19
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical study of Ban+–RG(RG=rare gas) complexes and transport of Ban+ through RG (n=1,2; RG=He–Rn)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/19/10.1063/1.3132543
10.1063/1.3132543
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