This work reports a new protocol for achieving microscopic structural information from theoretical (quantumchemical (QC) and molecular dynamic (MD) calculations) and experimental methods (X-ray diraction). The Lennard± Jones (L±J) parameters of the force ®eld (FF) ®t satisfactorily the X-ray diraction results of the liquid samples. The study has been carried out on SOCl2 and SO2Cl2 molecular liquids.
SO2Cl2, SOCl2: Energy dispersive X-ray diffraction, ab initio and molecular dynamics calculation
Meloni, S.
Primo
Conceptualization
;Caminiti, R.
2001
Abstract
This work reports a new protocol for achieving microscopic structural information from theoretical (quantumchemical (QC) and molecular dynamic (MD) calculations) and experimental methods (X-ray diraction). The Lennard± Jones (L±J) parameters of the force ®eld (FF) ®t satisfactorily the X-ray diraction results of the liquid samples. The study has been carried out on SOCl2 and SO2Cl2 molecular liquids.File in questo prodotto:
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