A MOLECULAR-DYNAMICS SIMULATION OF THE PLASTIC PHASE(I) OF CYCLOPENTANE

Authors
CARDINI G RICCI M RIGHINI R CALIFANO S
Citation
G. Cardini et al., A MOLECULAR-DYNAMICS SIMULATION OF THE PLASTIC PHASE(I) OF CYCLOPENTANE, Chemical physics, 189(1), 1994, pp. 17-23
Citations number
28
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics → ACNP
ISSN journal
03010104
Volume
189
Issue
1
Year of publication
1994
Pages
17 - 23
Database
ISI
SICI code
0301-0104(1994)189:1<17:AMSOTP>2.0.ZU;2-Y
Abstract
Dynamical properties of the hexagonal plastic phase of cyclopentane we re investigated by the use of molecular dynamics simulations. Insights into the role of molecular flexibility were extracted by comparing re sults for a rigid and a partially flexible model. The main attention w as devoted to the characterization of the orientational dynamics. The results of the simulations compared to the available experimental data confirm the validity of the intramolecular potential model adopted.