Anharmonicity in Crystal Vibrations
- 15 June 1971
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 54 (12), 5324-5330
- https://doi.org/10.1063/1.1674831
Abstract
A scheme for the calculation of anharmonicity in crystal vibrations is developed for crystals with one molecule per unit cell. This method is applied to n‐hexane crystal. It is found that the contribution from anharmonicity can be very important in lattice vibrations of molecular crystals. Hence, the use of harmonic crystal vibrations for evaluation of nonbonded potentials without an anharmonicity correction can lead to an inconsistent potential.This publication has 7 references indexed in Scilit:
- Consistent Force Field Calculations. II. Crystal Structures, Sublimation Energies, Molecular and Lattice Vibrations, Molecular Conformations, and Enthalpies of AlkanesThe Journal of Chemical Physics, 1970
- Intermolecular Potentials for N2 Molecules and the Lattice Vibrations of Solid α-N2The Journal of Chemical Physics, 1970
- Consistent Force Field for Calculations of Conformations, Vibrational Spectra, and Enthalpies of Cycloalkane and n-Alkane MoleculesThe Journal of Chemical Physics, 1968
- Far-Infrared Spectra of Crystalline Benzene at 138°K and Intermolecular ForcesThe Journal of Chemical Physics, 1967
- Normal Vibrations and Intermolecular Forces of Crystalline Benzene and NaphthaleneThe Journal of Chemical Physics, 1966
- The Vibration-Rotation Energies of MoleculesReviews of Modern Physics, 1951
- The Vibration-Rotation Energies of Polyatomic MoleculesPhysical Review B, 1941