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Intermolecular interactions of with rare gases from molecular beam scattering in the glory regime and from ab initio calculations
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10.1063/1.2218513
/content/aip/journal/jcp/125/13/10.1063/1.2218513
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/13/10.1063/1.2218513

Figures

Image of FIG. 1.
FIG. 1.

Absolute integral cross section for the scattering of by Ne, Ar, and Kr, as measured as a function of the molecular beam velocity and plotted as (see text). Curves are calculated from best-fit interaction potentials of Fig. 2 and Table I. In the case of the dashed line is the cross section calculated without correction for the experimental angular resolution (see text).

Image of FIG. 2.
FIG. 2.

Experimental averaged interaction potential curves for the , , and complexes, with parameters as in Table I and in the text.

Image of FIG. 3.
FIG. 3.

Potential energy curves as a function of the S–Rg distance for the complexes with , Ne, Ar, and Kr; computed at including BSSE correction, at (see text). The H–S–Rg angle in the plane of the molecule, as obtained from an optimization calculation.

Image of FIG. 4.
FIG. 4.

Potential energy curves for the complexes as a function of the angle (see the inset), computed at level including BSSE correction at the fixed distance (see Table V).

Image of FIG. 5.
FIG. 5.

Potential energy curves for the complexes as a function of the angle (see Fig. 4).

Image of FIG. 6.
FIG. 6.

Potential energy curves for the complexes as a function of the angle (see Fig. 4).

Tables

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Table I.

Parameters for the spherical interaction as obtained from present experiments and correlation formulas (Ref. 8) (in italic). (Estimated experimental uncertainties are 5% for , 3% for , and 8% for . Associated spline parameters , are , 1.5484, , and 4.1826, for ; , 1.5299, , and 4.6339, for ; , 1.5621, , and 3.8483, for ).

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Table II.

Properties of for different basis sets.

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Table III.

Polarizability (in a.u.) of Rg atoms for different basis sets.

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Table IV.

Equilibrium distance (nm) and interaction energy (in kJ/mol) for different basis sets.

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Table V.

Geometric parameters of complexes calculated at the MP2 level with basis set.

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/content/aip/journal/jcp/125/13/10.1063/1.2218513
2006-10-04
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Intermolecular interactions of H2S with rare gases from molecular beam scattering in the glory regime and from ab initio calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/13/10.1063/1.2218513
10.1063/1.2218513
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