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Rotational fluctuation of molecules in quantum clusters. I. Path integral hybrid Monte Carlo algorithm
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10.1063/1.2713395
/content/aip/journal/jcp/126/11/10.1063/1.2713395
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/11/10.1063/1.2713395

Figures

Image of FIG. 1.
FIG. 1.

Averaged total energy for the He–OCS dimer at calculated by the primitive and Takahashi-Imada (T-I) approximations as a function of . The OCS molecule is fixed at the origin. Open triangles are for the primitive approximation and open circles for the T-I approximation. The numerically exact result for the system is indicated by dashed line, which was reported in Ref. 55. Energies are in units of kelvin. The error bar is expressed at 95% confidence level, and is smaller than the size of the corresponding data symbol when it is not shown.

Image of FIG. 2.
FIG. 2.

The total helium density distribution around the OCS molecule in the cluster [top: for the quantum OCS case; bottom: for the fixed OCS case]. is the molecular axis and the radial distance from the axis. The OCS center of mass is located at the origin and the molecule is oriented as O–C–S from to . All distances are in units of angstrom.

Image of FIG. 3.
FIG. 3.

(Color online) The radial density profiles of the helium atoms measured from the OCS center of mass are shown for the quantum OCS (upper panel) and the fixed OCS (lower panel). Total density profile (black solid line), (red solid line), for (black dashed lines), and (blue solid line) are presented. All distances are in units of angstrom.

Image of FIG. 4.
FIG. 4.

(Color online) The mean square correlation function of the OCS center of mass in the imaginary time, for the Bose cluster (blue solid line), and the Boltzmann cluster (red solid line). The function for the free OCS molecule (black solid line) is also presented. The error bar of is expressed at 95% confidence level.

Image of FIG. 5.
FIG. 5.

(Color online) The orientational correlation function of the OCS molecule for the Bose cluster (blue solid line) and the Boltzmann cluster (red solid line) as a function of the imaginary time . The size of the cluster is 64 for both cases. The free-rotor correlation function with a gas-phase experimental (black solid line) and that with a estimated by the value of the Bose cluster (blue dashed line) are also shown. The error bar about is expressed at 95% confidence level.

Tables

Generic image for table
Table I.

Averaged total energy for the fully quantized He–OCS dimer at calculated by the primitive and Takahashi-Imada (T-I) approximations with . The exact result was reported in Ref. 55 by the basis set calculations. Energies are in units of kelvin. Statistical error in the last digit at 95% confidence level is indicated in parentheses.

Generic image for table
Table II.

The translational kinetic energy , the rotaional kinetic energy , the He–OCS, and He–He interaction energies ( and ), and the total energy for the cluster obeying the Bose-Einstein statistics. The translational kinetic energy of the OCS molecule is also shown. The energies are presented for the quantum and fixed OCS cases and are in units of kelvin. Statistical error in the last digit at 95% confidence level is indicated in parentheses.

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/content/aip/journal/jcp/126/11/10.1063/1.2713395
2007-03-20
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Rotational fluctuation of molecules in quantum clusters. I. Path integral hybrid Monte Carlo algorithm
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/11/10.1063/1.2713395
10.1063/1.2713395
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