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Spectral shifts and helium configurations in –tetracene clusters
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10.1063/1.3236386
/content/aip/journal/jcp/131/12/10.1063/1.3236386
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/12/10.1063/1.3236386

Figures

Image of FIG. 1.
FIG. 1.

The (a) and (b) helium–tetracene interaction potential in wavenumbers near the global minimum at . The skeletal bond form of the tetracene molecule is also shown for reference. Contours are shown from the global minima up to about . The surface of the carbon skeleton of the tetracene molecule is restricted to the region and . (c) The difference in the and helium–tetracene interaction potentials, , shown in wavenumbers, near the global minimum at . The overall difference is repulsive near the carbons in the 9–12 positions (using the numbering systems of Ref. 38) due to the inclusion of . Contours are shown only for .

Image of FIG. 2.
FIG. 2.

The average energy per He atom as a function of for –tetracene clusters in the and at . The finite-temperature estimate of the chemical potential [Eq. (23)] is also shown. The ground state chemical potential (blue triangles) for pure clusters are calculated from the data of Ref. 56.

Image of FIG. 3.
FIG. 3.

Parallel cuts of the helium densities seen in clusters at the maxima in the (left) and (right) states calculated via PIMC simulations at . The top panel shows one He atom localized at the molecule (seen for ), the center panel shows two atoms at the molecule (seen for ), while the lower panel shows three atoms localized near the molecule (seen for ).

Image of FIG. 4.
FIG. 4.

Cuts of the He–tetracene potentials along near the global minima for the and states.

Image of FIG. 5.
FIG. 5.

Cuts of the helium densities for atoms near tetracene at the density maxima in the (left) and (right) electronic states of tetracene calculated via PIMC simulations at . Contours are shown in the density range .

Image of FIG. 6.
FIG. 6.

Density profile for He atoms on one side of the tetracene molecule calculated via PIMC simulations at . Profiles in the left (right) panels correspond to the state. Contours are shown for two planes parallel to the molecule at in the upper panels and at in the lower panels. The cuts shown are taken from a single PIMC simulation and do not necessarily reflect the full symmetry of the cluster that would result from averaging over many runs.

Image of FIG. 7.
FIG. 7.

Density profile for He atoms on one side of the tetracene molecule calculated via PIMC simulations at . Profiles in the left (right) panels correspond to the state. Contours are shown for two planes parallel to the molecule at in the upper panels and at in the lower panels. The cuts shown are taken from a single PIMC simulation and do not necessarily reflect the full symmetry of the cluster that would result from averaging over many runs.

Image of FIG. 8.
FIG. 8.

Density profile for He atoms on one side of the tetracene molecule calculated via PIMC simulations at . Profiles in the left (right) panels correspond to the state. Contours are shown for two planes parallel to the molecule at in the upper panels and at in the lower panels. The cuts shown are taken from a single PIMC simulation and do not necessarily reflect the full symmetry of the cluster that would result from averaging over many runs.

Image of FIG. 9.
FIG. 9.

Density profile for He atoms on one side of the tetracene molecule calculated via PIMC simulations at . Profiles in the left (right) panels correspond to the state. Contours are shown for two planes parallel to the molecule at in the upper panels and at in the lower panels. The cuts shown are taken from a single PIMC simulation and do not necessarily reflect the full symmetry of the cluster that would result from averaging over many runs.

Image of FIG. 10.
FIG. 10.

Density profile for He atoms on one side of the tetracene molecule. Profiles in the left (right) panels correspond to the state. Contours are shown for two planes parallel to the molecule at in the upper panels and at in the lower panels. The cuts shown are taken from a single PIMC simulation and do not necessarily reflect the full symmetry of the cluster that would result from averaging over many runs.

Image of FIG. 11.
FIG. 11.

Cuts of the helium density profile at the maximum density for at (upper panels) and (lower panels) calculated via PIMC simulations at . The left panels show results from calculations in the electronic state of tetracene. Results from calculations in the state are shown in the panel on the right.

Image of FIG. 12.
FIG. 12.

Cuts of the helium density profile at the maximum density for at (upper panels) and (lower panels) calculated via PIMC simulations at . The left panels show results from calculations in the electronic state of tetracene. Results from calculations in the state are shown in the panel on the right.

Image of FIG. 13.
FIG. 13.

The integrated difference in the helium density profiles for the first layer of He near tetracene in the and for clusters with , , and helium atoms calculated via PIMC simulations at . For and the difference has been integrated for so that only the first layer of helium near the molecule is considered. The plots shown are derived from a single PIMC simulation in each electronic state and do not necessarily reflect the full symmetry of the cluster that would result from averaging over many runs.

Image of FIG. 14.
FIG. 14.

Spectral shift of the tetracene transition as a function of the number of helium atoms in a He cluster with . Experimental data (triangles) are taken from Ref. 6. The inset shows the same data in the region of . The standard deviations of the plotted data are all , and are much smaller than the symbols shown on the plots. The experimentally measured point for has been shown with an error bar of since this value was not reported with certainty.

Image of FIG. 15.
FIG. 15.

Spectral shift of the tetracene transition as a function of the number of helium atoms in a He cluster from PIMC simulations at . Data for are fitted by an exponential function, (dotted lines). Standard deviations of the perturbative estimates of the spectral shift for are .

Tables

Generic image for table
Table I.

Interaction potential parameters for helium with tetracene.

Generic image for table
Table II.

Parameters for the interaction potential.

Generic image for table
Table III.

Comparison of the energy per particle in –tetracene clusters in the state for ground state VMC, DMC, and VPI calculations. The variance of the average (shown in parentheses) is in the last digit. The energy per particle for PIMC calculations at is listed in the last column. VMC and DMC results were taken from Ref. 41.

Generic image for table
Table IV.

Average total energy for each of the clusters in this study calculated from PIMC calculations at . The variance of the mean, shown in parentheses, is in the last digit.

Generic image for table
Table V.

Configurations for clusters with .

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/content/aip/journal/jcp/131/12/10.1063/1.3236386
2009-09-29
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Spectral shifts and helium configurations in H4eN–tetracene clusters
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/12/10.1063/1.3236386
10.1063/1.3236386
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