This work reports a new protocol for achieving microscopic structural information from theoretical (quantum-chemical (QC) and molecular dynamic (MD) calculations) and experimental methods (X-ray diffraction). The Lennard-Jones (L-J) parameters of the force field (FF) fit satisfactorily the X-ray diffraction results of the liquid samples. The study has been carried out on SOCl2 and SO2Cl2 molecular liquids. © 2001 Elsevier Science B.V. All rights reserved.
SO2Cl2, SOCl2: Energy dispersive X-ray diffraction, ab initio and molecular dynamics calculation / Meloni, Simone; A., Pieretti; Bencivenni, Luigi; V., Rossi Albertini; Sadun, Claudia; Caminiti, Ruggero. - In: COMPUTATIONAL MATERIALS SCIENCE. - ISSN 0927-0256. - STAMPA. - 20:3-4(2001), pp. 407-415. [10.1016/s0927-0256(00)00200-7]
SO2Cl2, SOCl2: Energy dispersive X-ray diffraction, ab initio and molecular dynamics calculation
MELONI, Simone;BENCIVENNI, Luigi;SADUN, Claudia;CAMINITI, Ruggero
2001
Abstract
This work reports a new protocol for achieving microscopic structural information from theoretical (quantum-chemical (QC) and molecular dynamic (MD) calculations) and experimental methods (X-ray diffraction). The Lennard-Jones (L-J) parameters of the force field (FF) fit satisfactorily the X-ray diffraction results of the liquid samples. The study has been carried out on SOCl2 and SO2Cl2 molecular liquids. © 2001 Elsevier Science B.V. All rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
