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Determination of the experimental equilibrium structure of solid nitromethane using path-integral molecular dynamics simulations
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10.1063/1.3335817
/content/aip/journal/jcp/132/9/10.1063/1.3335817
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/9/10.1063/1.3335817

Figures

Image of FIG. 1.
FIG. 1.

Crystal structure of -nitromethane with atom labels and numbers. The space group is and the unit cell parameters are , , and at 15 K (Ref. 8).

Image of FIG. 2.
FIG. 2.

Quantum (solid lines) and classical (dashed lines) , , and values of (a) the C atom and (b) the D(1) atom at temperatures ranging from 4.2 to 150 K. Squares are values, circles are values, and triangles are values.

Image of FIG. 3.
FIG. 3.

Plot of (squares), (triangles), and (circles) for the carbon atom in -nitromethane at temperatures from 4.2 to 228 K.

Image of FIG. 4.
FIG. 4.

Temperature dependence of (in ) of the O(1) atom in -nitromethane, as determined in PIMD simulations. For comparison, the simple harmonic model of Eq. (11) and the modified harmonic model with effective frequency given by Eq. (12) (the Grüneisen fit) are also shown.

Image of FIG. 5.
FIG. 5.

Two-dimensional slice through the numerical PDFs of -nitromethane at 228 K. The fragment is in the plane of the paper, and probability density increases from red to blue.

Image of FIG. 6.
FIG. 6.

values (in ) of the D(1) atom in -nitromethane at temperatures between 4.2 and 228 K, as determined in PIMD simulations.

Image of FIG. 7.
FIG. 7.

Isosurface of (a) the trivariate Gaussian PDFs and (b) numerical atomic PDFs from the PIMD simulation of -nitromethane at 228 K. The harmonic isosurface is plotted at the 90% probability level. The numerical isosurface has been chosen so that the N-atom isosurfaces are similar in both plots.

Image of FIG. 8.
FIG. 8.

PIMD distance corrections (; in pm) to , , and at temperatures between 4.2 and 228 K.

Tables

Generic image for table
Table I.

Experimental (Ref. 8) and theoretical ADPs (in ) for -nitromethane at 15 K.

Generic image for table
Table II.

Experimental time-averaged bond lengths (in Å) in nitromethane, , together with the reported TLS corrections and the MD-derived corrections . Note that TLS corrected distances were previously reported to only three decimal places with no uncertainties.

Generic image for table
Table III.

Selected experimental time-averaged bond angles and torsion angles (in degrees) of -nitromethane, together with the experimental equilibrium values determined from the experimental equilibrium structure after applying the PIMD-derived position corrections.

Generic image for table
Table IV.

Selected experimental time-averaged intermolecular distances, , for -nitromethane, together with the PIMD-corrected experimental equilibrium values, . All values are given in Å.

Generic image for table
Table V.

Equilibrium bond distances, , obtained by applying the corrections derived from PIMD simulations to the time-averaged experimental structure at 4.2 and 15 K. The bond lengths determined by applying TLS corrections are also shown for comparison. The final two columns show the differences between the final equilibrium bond distances as determined by applying PIMD-derived or TLS corrections. All distances are given in Å.

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/content/aip/journal/jcp/132/9/10.1063/1.3335817
2010-03-02
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Determination of the experimental equilibrium structure of solid nitromethane using path-integral molecular dynamics simulations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/9/10.1063/1.3335817
10.1063/1.3335817
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