Calcul des Fréquences de Phonons dans les Cristaux Moléculaires a Partir des Potentiels d'Intéraction Atomiques I. Possibilitiés de Réorientation des Molécules de Benzène et d'Hexaméthylbenzène dans Leur Réseau Cristallin
- 21 March 1973
- journal article
- research article
- Published by Taylor & Francis in Molecular Crystals and Liquid Crystals
- Vol. 20 (2) , 107-118
- https://doi.org/10.1080/15421407308083306
Abstract
Calculations of reorientation barrier heights and phonon frequencies in molecular crystals have been carried out, using interaction potential between nonbonded atoms, in the frame of the rigid-body approximation. Results obtained with various interaction parameters, unit cell parameters and molecular models are compared with available experimental data from RMN, IR and Raman spectra of crystalline benzene. Results obtained for hexamethylbenzene are also compared with experimental data.Keywords
This publication has 13 references indexed in Scilit:
- Comments on “Vibrations in Crystalline Benzene”The Journal of Chemical Physics, 1970
- Torsional lattice vibrations in molecular crystalsMolecular Physics, 1969
- Van der Waals interactions and the packing of molecular crystalsIl Nuovo Cimento B (1971-1996), 1968
- Nonbonded Potential Parameters Derived from Crystalline Aromatic HydrocarbonsThe Journal of Chemical Physics, 1966
- Raman spectra of benzene and benzene-d6 crystalsSpectrochimica Acta, 1966
- A crystallographic study of solid benzene by neutron diffractionProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1964
- The crystal structure of benzene at — 3°CProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1958
- Tunneling through High Periodic Barriers. II. Application to Nuclear Magnetic Resonance in SolidsThe Journal of Chemical Physics, 1957
- Motions of Molecules in Condensed Systems. IX. Infrared Absorption Anisotropy and Induced Molecular Motion in a Single Crystal of BenzeneThe Journal of Chemical Physics, 1955
- A nuclear magnetic resonance investigation of three solid benzenesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1953