SO2Cl2, SOCl2: energy dispersive X-ray diffraction, ab initio and molecular dynamics calculation

Authors
Meloni, S Pieretti, A Bencivenni, L Albertini, VR Sadun, C Caminiti, R
Citation
S. Meloni et al., SO2Cl2, SOCl2: energy dispersive X-ray diffraction, ab initio and molecular dynamics calculation, COMP MAT SC, 20(3-4), 2001, pp. 407-415
Citations number
6
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
COMPUTATIONAL MATERIALS SCIENCE
ISSN journal
09270256 → ACNP
Volume
20
Issue
3-4
Year of publication
2001
Pages
407 - 415
Database
ISI
SICI code
0927-0256(200103)20:3-4<407:SSEDXD>2.0.ZU;2-G
Abstract
This work reports a new protocol for achieving microscopic structural infor mation from theoretical (quantum-chemical (QC) and molecular dynamic (MD) c alculations) and experimental methods (X-ray diffraction). The Lennard-Jone s (L-J) parameters of the force field (FF) fit satisfactorily the X-ray dif fraction results of the liquid samples. The study has been carried out on S OCl2 and SO2Cl2 molecular liquids. (C) 2001 Elsevier Science B.V. All right s reserved.