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Small para-hydrogen clusters doped with carbon monoxide: Quantum Monte Carlo simulations and observed infrared spectra
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10.1063/1.1854633
/content/aip/journal/jcp/122/9/10.1063/1.1854633
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/9/10.1063/1.1854633

Figures

Image of FIG. 1.
FIG. 1.

Contour plot of the PES (Ref. 35), averaged over the molecule orientations. The CO molecule has the center of mass at the origin, with the O atom in the positive direction. The distances on the - and -axis scales are given in angstroms, and the energy contour levels shown range from in steps of .

Image of FIG. 2.
FIG. 2.

Energies (upper panel) and spectral weights (lower panel) of the -type (open circles) and -type (filled circles) series for clusters, as a function of cluster size. The crosses indicate the observed rotational lines positions, shifted by (see text).

Image of FIG. 3.
FIG. 3.

Imaginary time correlation function of the CO molecule versor for . Points with error bars (when visible) are the simulation time. Four and three exponential fits are also shown.

Image of FIG. 4.
FIG. 4.

Incremental density distribution, , for selected cluster sizes. The distances on the - and -axis scales are in angstroms. The contour levels start from 0.0002 in steps of .

Image of FIG. 5.
FIG. 5.

Energy per molecule, (upper panel), and chemical potential, (lower panel), in clusters.

Image of FIG. 6.
FIG. 6.

Angular pair distribution function for , 6, and 9. The decline of at large is evident for , still clearly visible for , and not discernible for .

Image of FIG. 7.
FIG. 7.

Observed pinhole jet absorption spectra of clusters in the region of the -type transitions. The backing pressure and jet temperature are given for each trace. Assigned values are given by the numbers in circles. Other lines are due to the CO dimer (*), the CO–He complex (h), and the mixed cluster (m).

Image of FIG. 8.
FIG. 8.

Observed pinhole jet absorption spectra clusters in the region of the -type transitions. Conditions and intensity scale are similar to Fig. 7. Assigned values are given by the numbers in circles. Other lines are due to the CO dimer (*) and a “ghost” feature due to a weak secondary laser mode (g).

Image of FIG. 9.
FIG. 9.

Observed slit and pinhole jet spectra of clusters in the region of the -type transitions. The warmer slit expansion gives rise to new lines, including some tentatively assigned as -type transitions for (see text).

Tables

Generic image for table
Table I.

Calculated energies (in ) and spectral weights of the rotational excitations of clusters. Statistical errors on the last digit(s) are indicated in parentheses.

Generic image for table
Table II.

Observed positions of - and -type transitions of clusters (in ).

Generic image for table
Table III.

Tentative assignments for -type transitions of clusters (in ).

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/content/aip/journal/jcp/122/9/10.1063/1.1854633
2005-03-02
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Small para-hydrogen clusters doped with carbon monoxide: Quantum Monte Carlo simulations and observed infrared spectra
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/9/10.1063/1.1854633
10.1063/1.1854633
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