A MOLECULAR-DYNAMICS SIMULATION OF THE VIBRATIONAL PROPERTIES OF THE AR1-X(N-2)(X) CRYSTAL

Authors
RAUGEI S CARDINI G SCHETTINO V JODL HJ
Citation
S. Raugei et al., A MOLECULAR-DYNAMICS SIMULATION OF THE VIBRATIONAL PROPERTIES OF THE AR1-X(N-2)(X) CRYSTAL, The Journal of chemical physics, 109(15), 1998, pp. 6382-6389
Citations number
33
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
109
Issue
15
Year of publication
1998
Pages
6382 - 6389
Database
ISI
SICI code
0021-9606(1998)109:15<6382:AMSOTV>2.0.ZU;2-2
Abstract
A classical molecular dynamics calculation of the vibrational properti es land in particular of the infrared and Raman response) of the AT(1- x)(N-2)(x) mixed crystal is presented based on an intermolecular inter action potential including electrostatic terms. The lattice and intern al vibration region are discussed separately. The vibrational properti es are correlated with the structural properties and with the orientat ional ordering in the crystals. (C) 1998 American Institute of Physics . [S0021-9606(98)51221-4].