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Development of first-principles interaction model potentials. An application to the study of the bromide hydration

 

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Opened Access Development of first-principles interaction model potentials. An application to the study of the bromide hydration
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Author: Ayala, Regla
Martínez Fernández, José Manuel
Pappalardo, Rafael R.
Saint-Martin, Humberto
Ortega Blake, Iván
Sánchez Marcos, Enrique
Department: Universidad de Sevilla. Departamento de Química Física
Date: 2002
Published in: The Journal of chemical physics, 117 (23), 10512-10524.
Document type: Article
Abstract: This work presents the development of first-principles bromide ion–water interaction potentials using the mobile charge density in harmonic oscillators-type model. This model allows for a flexible and polarizable character of the interacting molecul...
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Cite: Ayala, R., Martínez Fernández, J.M., Pappalardo, R.R., Saint-Martin, H., Ortega Blake, I. y Sánchez Marcos, E. (2002). Development of first-principles interaction model potentials. An application to the study of the bromide hydration. The Journal of chemical physics, 117 (23), 10512-10524.
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URI: http://hdl.handle.net/11441/48325

DOI: 10.1063/1.1519843

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