Calculation of crystal vibrations of benzene

Taddei, G.; Bonadeo, H.; Marzocchi, Mario P.; Califano, S.

doi:10.1063/1.1679353

Cited by 178 publications

(34 citation statements)

References 26 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This change in A and B interactions not only accounts for the changes in the dispersion of the lattice modes between cells I and II ͑Figs. 2 and 3͒ but also for the surprisingly large changes in the internal-mode dispersion of the H-wagging modes 5 and 17 . Inspection of Figs.…”

Section: Auxetic Effect Of Pressure Along B Directionmentioning

confidence: 99%

“…This spectral region, between 980 and 1010 cm −1 , is rather complicated because 12 crystal modes exist, arising from the three molecular modes: ring breathing 1 , H wagging 5 , and in-plane ring deformation 12 , these modes ͑and the proximate 17 …”

Section: Molecular and Lattice Vibrationsmentioning

confidence: 99%

“…The aim of the present work is to understand the intermolecular interactions at a microscopic level that lead to molecular packing, lattice dynamics, phase behavior, and ultimately the possibility of new bulk properties in aromatic systems. Over the years there have been a number of studies that are pertinent to this work: crystal structure, 1 phases, 2,3 and vibrational spectra, [4][5][6][7][8][9] from both the experimental and theoretical standpoints.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Intermolecular interactions in solid benzene

Kearley

Johnson

Tomkinson

2006

The Journal of Chemical Physics

View full text Add to dashboard Cite

The lattice dynamics and molecular vibrations of benzene and deuterated benzene crystals are calculated from force constants derived from density-functional theory ͑DFT͒ calculations and compared with measured inelastic neutron-scattering spectra. A very small change ͑0.5%͒ in lattice parameter is required to obtain real lattice-mode frequencies across the Brillouin zone. There is a strong coupling between wagging and breathing modes away from the zone center. This coupling and sensitivity to cell size arises from two basic interactions. Firstly, comparatively strong interactions that hold the benzene molecules together in layers. These include an intermolecular interaction in which H atoms of one molecule link to the center of the aromatic ring of a neighboring molecule. The layers are held to each other by weaker interactions, which also have components that hold molecules together within a layer. Small changes in the lattice parameters change this second type of interaction and account for the changes to the lattice dynamics. The calculations also reveal a small auxetic effect in that elongation of the crystal along the b axis leads to an increase in internal pressure in the ac plane, that is, elongation in the b direction induces expansion in the a and c directions.

show abstract

Section: Auxetic Effect Of Pressure Along B Directionmentioning

confidence: 99%

Section: Molecular and Lattice Vibrationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Intermolecular interactions in solid benzene

Kearley

Johnson

Tomkinson

2006

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…18 The Z( ) crystal vibrational density of states ͑DOS͒ and the dispersion curves were calculated after performing a dense sampling over all allowed excitations in the Brillouin zone. According to the chosen molecular degrees of freedom, 13 per molecule, 49 modes are expected to appear at q ជ ϭ0 in the low-frequency range, all of them Raman active giving rise to an intricate pattern in the crystal spectrum.…”

Section: B Computationsmentioning

confidence: 99%

Microscopic dynamics of glycerol in its crystalline and glassy states

et al. 1996

View full text Add to dashboard Cite

The dynamics of crystalline glycerol are studied by means of Raman spectroscopy and lattice dynamics calculations employing a semiflexible model to represent the low-lying molecular vibrations. The latter is validated against structural, thermodynamic, and spectroscopic data. The results serve to set an absolute frequency scale for glassy glycerol, which is also studied by Raman and incoherent inelastic-neutron scattering. Some implications of the present findings regarding ensuing discussions on glassy dynamics are finally commented on.

show abstract

“…In a recent paper1 an optical technique has been de scribed to measure the frequencies of vibrational excitons in the molecular crystal of 1,2,4,. In contrast with the usual infrared and Raman spectroscopy, this technique yields not only the frequencies of vibrons with wave vector k = 0, but it gives information on the complete vibron band structure.…”

Section: Introductionmentioning

confidence: 99%

Vibron band structure in chlorinated benzene crystals: Lattice dynamics calculations and Raman spectra of 1,2,4,5-tetrachlorobenzene

Jongenelis

Berg

Jansen

et al. 1988

The Journal of Chemical Physics

View full text Add to dashboard Cite

From a combined theoretical and experimental study of 1,2,4,5-tetrachlorobenzene (TCB) we conclude that this crystal shows many interesting effects. In agreement with earlier optical measurements, which probe the complete vibron band structure of TCB, we calculate that several of the vibron modes have the dispersion of a one-dimensional crystal with stacks of molecules along the a axis. The inclusion of fractional atomic charges in the atom-atom potential used in the calculations is absolutely necessary to obtain the correct vibron bandwidths. Also the sign of the vibrational coupling matrix elements, which is given correctly by the calculations, is determined by these charges. For other properties, such as the crystal stability, the phonon frequencies, the site splitting in the vibron bands, and also the dispersion of the lower frequency vibrations, the interactions between the "one-dimensional" stacks are essential, however. The calculations predict further, in qualitative agreement with the Raman spectra, that the splitting between the pairs of inequivalent vibron bands in a-TCB (the site splitting) is significantly larger than the factor group splitting in fi-TCB. Finally we have found that, for those vibrations where the conditions are shown by the calculations to be favorable, the 35C1/37C1 isotope effects are clearly visible in the Raman spectra.

show abstract

Calculation of crystal vibrations of benzene

Cited by 178 publications

References 26 publications

Intermolecular interactions in solid benzene

Intermolecular interactions in solid benzene

Microscopic dynamics of glycerol in its crystalline and glassy states

Vibron band structure in chlorinated benzene crystals: Lattice dynamics calculations and Raman spectra of 1,2,4,5-tetrachlorobenzene

Contact Info

Product

Resources

About