Artículo
Extending the polarizable continuum model to effective ab initio pair potentials in multicomponent solutions: A test on calcium-water and calcium-ammonia potentials
Autor/es | Floris, F. M.
Martínez Fernández, José Manuel Tomasi, J. |
Departamento | Universidad de Sevilla. Departamento de Química Física |
Fecha de publicación | 2002 |
Fecha de depósito | 2022-07-21 |
Publicado en |
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Resumen | Development of ab initio effective pair potential using the polarizable continuum model was extended to multicomponent solutions calcium ion - water and calcium ion-ammonia potentials for aqueous solutions were presented. ... Development of ab initio effective pair potential using the polarizable continuum model was extended to multicomponent solutions calcium ion - water and calcium ion-ammonia potentials for aqueous solutions were presented. Smaller binding energies were presented by these effective ab initio pair potentials with respect to strictly ab initio two-body potentials. The results showed that the presented methodology, based on the polarizable continuum model, described the interactions in the condensed phase in a proper way, where the ion completes its coordination sphere. |
Cita | Floris, F.M., Martínez Fernández, J.M. y Tomasi, J. (2002). Extending the polarizable continuum model to effective ab initio pair potentials in multicomponent solutions: A test on calcium-water and calcium-ammonia potentials. Journal of Chemical Physics, 116 (13), 5448-5459. |
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Extending the polarizable.pdf | 599.8Kb | [PDF] | Ver/ | |