QUASI-HARMONIC LATTICE-DYNAMICS - THE PHASE-DIAGRAM OF BENZENE

Citation
Rg. Dellavalle et al., QUASI-HARMONIC LATTICE-DYNAMICS - THE PHASE-DIAGRAM OF BENZENE, Chemical physics, 202(2-3), 1996, pp. 231-241
Citations number
53
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
0301-0104
Volume
202
Issue
2-3
Year of publication
1996
Pages
231 - 241
Database
ISI
SICI code
0301-0104(1996)202:2-3<231:QL-TPO>2.0.ZU;2-9
Abstract
We present a quasi harmonic lattice dynamics calculation for the cryst al structure and the phonon frequencies of orthorhombic and monoclinic benzene as a function of pressure and temperature. We employ a site-s ite potential model including Coulombic interactions, which were found necessary to obtain the correct low pressure phase. The calculations agree with the measurements in both phases and reproduce very well the experimental phase diagram. When applicable, quasi harmonic lattice d ynamics is an accurate and extremely efficient method, which promises to outperform molecular dynamics and Monte Carlo simulations.