Title of article
SO2Cl2, SOCl2: energy dispersive X-ray diffraction, ab initio and molecular dynamics calculation
Author/Authors
Meloni، نويسنده , , S. and Pieretti، نويسنده , , A. and Bencivenni، نويسنده , , L. and Rossi Albertini، نويسنده , , V. and Sadun، نويسنده , , C. and Caminiti، نويسنده , , R.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2001
Pages
9
From page
407
To page
415
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.
Journal title
Computational Materials Science
Serial Year
2001
Journal title
Computational Materials Science
Record number
1678936
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