PRESSURE AND TEMPERATURE EFFECTS IN LATTICE-DYNAMICS - THE CASE OF NAPHTHALENE

Citation
Rg. Dellavalle et al., PRESSURE AND TEMPERATURE EFFECTS IN LATTICE-DYNAMICS - THE CASE OF NAPHTHALENE, Chemical physics, 198(1-2), 1995, pp. 79-89
Citations number
51
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
0301-0104
Volume
198
Issue
1-2
Year of publication
1995
Pages
79 - 89
Database
ISI
SICI code
0301-0104(1995)198:1-2<79:PATEIL>2.0.ZU;2-7
Abstract
We choose naphthalene as a model system and perform a quasi-harmonic l attice dynamics calculation. The entropic and zero-point effects due t o the lattice phonons are investigated and some commonly used potentia l models are tested. We find that quite reliable predictions of the cr ystallographic structure and the phonon frequencies as a function of b oth temperature and pressure are feasible.