Accurate extended x-ray absorption fine structure measurements of molten RbBr and CuBr are analyzed and compared with computer simulations and neutron diffraction results. Advanced multiple-edge ab initio methods are used for data analysis. The short-range cation-anion pair distribution function of liquid RbBr is found to be in agreement with previous molecular dynamic simulations confirming the accuracy of present theoretical models. In liquid CuBr, due to the exceptional short-range, sensitivity, direct evidence for nearly covalent bonding is obtained, improving previous neutron diffraction determinations. Possible important consequences of present results for experimental studies of binary liquid systems are addressed.

New advances in the study of local structure of molten binary salts

DI CICCO, Andrea;MINICUCCI, Marco;
1997

Abstract

Accurate extended x-ray absorption fine structure measurements of molten RbBr and CuBr are analyzed and compared with computer simulations and neutron diffraction results. Advanced multiple-edge ab initio methods are used for data analysis. The short-range cation-anion pair distribution function of liquid RbBr is found to be in agreement with previous molecular dynamic simulations confirming the accuracy of present theoretical models. In liquid CuBr, due to the exceptional short-range, sensitivity, direct evidence for nearly covalent bonding is obtained, improving previous neutron diffraction determinations. Possible important consequences of present results for experimental studies of binary liquid systems are addressed.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11581/237408
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