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Path integral Monte Carlo study of solvation in clusters
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10.1063/1.2938367
/content/aip/journal/jcp/128/22/10.1063/1.2938367
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/22/10.1063/1.2938367

Figures

Image of FIG. 1.
FIG. 1.

Contour plot in cylindrical coordinates of the PES with the molecule at its vibrational state. The molecule is located on the axis with its center of mass at the origin.

Image of FIG. 2.
FIG. 2.

Angular distribution of helium atoms around the impurity in the complexes with , 5, 6, 8, and 12. The angle and corresponds to the oxygen ends of the impurity. The density is normalized according to .

Image of FIG. 3.
FIG. 3.

density (left panel) and averaged positions of the atoms around the molecule for clusters with .

Image of FIG. 4.
FIG. 4.

Calculated chemical potential for clusters.

Image of FIG. 5.
FIG. 5.

Vibrational band origin shift for the clusters as a function of . Filled circles: Experimental values from Ref. 19. Filled squares: Present PIMC calculations.

Image of FIG. 6.
FIG. 6.

Effective rotational constant and effective centrifugal distortion constant for clusters as a function of . Filled circles: Experimental values from Ref. 19. Filled squares: Present PIMC calculations.

Tables

Generic image for table
Table I.

Total energies of the cluster with at its vibrational state and vibrational excited state , and the chemical potential . All energies are given in . The statistical errors are given in parentheses.

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/content/aip/journal/jcp/128/22/10.1063/1.2938367
2008-06-13
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Path integral Monte Carlo study of CO2 solvation in He4 clusters
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/22/10.1063/1.2938367
10.1063/1.2938367
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