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On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model

 

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Opened Access On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model
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Author: Ayala, Regla
Martínez Fernández, José Manuel
Pappalardo, Rafael R.
Sánchez Marcos, Enrique
Department: Universidad de Sevilla. Departamento de Química Física
Date: 2003
Published in: The Journal of chemical physics, 119 (18), 9538-9548.
Document type: Article
Abstract: The development of first-principles halide-water interaction potentials for fluoride and iodide anions is presented. The model adopted is the mobile charge densities in harmonic oscillator that allows for a flexible and polarizable character of the ...
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Cite: Ayala, R., Martínez Fernández, J.M., Pappalardo, R.R. y Sánchez Marcos, E. (2003). On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model. The Journal of chemical physics, 119 (18), 9538-9548.
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URI: http://hdl.handle.net/11441/48328

DOI: 10.1063/1.1615764

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