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Intermolecular interactions in solid benzene
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10.1063/1.2145926
/content/aip/journal/jcp/124/4/10.1063/1.2145926
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/4/10.1063/1.2145926

Figures

Image of FIG. 1.
FIG. 1.

Schematic illustration of the crystal structure of from Ref. 1 showing the relative orientation of molecules within the layers. The long axis is vertical.

Image of FIG. 2.
FIG. 2.

Dispersion curves in the low-frequency region for using the experimentally determined Ref. 1 unit-cell parameters: , , and (cell I). The negative values are used to indicate the magnitude of the imaginary frequencies.

Image of FIG. 3.
FIG. 3.

Dispersion curves in the low-frequency region for using the bigger unit-cell parameters: , , and (cell II). Notice the absence of negative (imaginary) values compared with Fig. 2.

Image of FIG. 4.
FIG. 4.

Observed (upper) and calculated (lower) INS profiles for using the model cell II. Calculation includes multiphonon modes up to five and convolution with an analytical instrumental resolution function. The inset shows the lattice-mode region: observed (upper), cell II (middle), and cell I (lower, dashed).

Image of FIG. 5.
FIG. 5.

Observed (upper) and calculated (lower) INS profiles for deuterated benzene, , using the model cell II. Calculation includes multiphonon modes up to five and convolution with an analytical instrumental resolution function.

Image of FIG. 6.
FIG. 6.

Schematic illustration of the atomic displacements in the molecular modes that arise in the spectral region ( point).

Image of FIG. 7.
FIG. 7.

Mixing of formal molecular modes with each other and lattice modes across the zone. The behavior is not seen in other spectral regions. (a) Dispersion curves for cell II in the regions of (between 961 and ), ( and ), ( and ), and , these frequencies being at the point, . The density of the lines (gray scale) reflects the relative amplitude of the C-atom displacements. (b) Same as (a), but the intensity of the lines (gray scale) represents the relative amplitude of the H-atom displacements.

Image of FIG. 8.
FIG. 8.

(a) Dispersion curves for cell II in the regions of , , , and , to be compared with Fig. 7(a). The intensity of the lines (gray scale) reflects the relative amplitude of the C-atom displacements. (b) Same as (a), but the intensity of the lines (gray scale) represents the relative amplitude of the H-atom displacements.

Image of FIG. 9.
FIG. 9.

Illustration of the three major intermolecular interactions and their distances. The oval represents the center of the aromatic ring, the intermolecular distance to the nearest neighbor being E, 2.701 Å. The orientation of this fragment is similar to that of the unit cell in Fig. 1.

Image of FIG. 10.
FIG. 10.

Development of the electron density for interactions within the plane (lower molecules) and between planes (upper molecule), as the isosurface is decreased from to . Notice the large change in the H-aromatic overlap between and .

Image of FIG. 11.
FIG. 11.

Plot of calculated pressure in cell II along each direction as a function of the fractional change in the lattice parameter (for 1.000 ). The atomic positions were relaxed to the energy minimum for each value of .

Tables

Generic image for table
Table I.

Vibrational frequencies of crystalline benzene and deuterated benzene at the point . Observed frequencies are given in parentheses. Calculated assignments and their symmetry species are based on the atomic displacements. R and I denote Raman and infrared active modes, respectively. Agreement with the INS data is based on comparison of the observed and calculated spectral profiles (Figs. 4 and 5).

Generic image for table
Table II.

Calculated mean-square displacements for the crystallographically distinct atoms. The interaction types, , are illustrated in Fig. 9. Figures in parentheses are for the H atom after subtraction of the C atom displacement.

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/content/aip/journal/jcp/124/4/10.1063/1.2145926
2006-01-30
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Intermolecular interactions in solid benzene
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/4/10.1063/1.2145926
10.1063/1.2145926
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