Ions in solutions: Determining their polarizabilities from first-principles.
Dipole polarizabilities of a series of ions in aqueous solutions are computed from first-principles. The procedure is based on the study of the linear response of the maximally localized Wannier functions to an applied external field, within density functional theory. For most monoatomic cations (Li...
| Auteurs principaux: | , , , , , , , , |
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| Format: | Journal article |
| Langue: | English |
| Publié: |
2011
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| _version_ | 1826304022026387456 |
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| author | Molina, J Lectez, S Tazi, S Salanne, M Dufrêche, J Roques, J Simoni, E Madden, P Turq, P |
| author_facet | Molina, J Lectez, S Tazi, S Salanne, M Dufrêche, J Roques, J Simoni, E Madden, P Turq, P |
| author_sort | Molina, J |
| collection | OXFORD |
| description | Dipole polarizabilities of a series of ions in aqueous solutions are computed from first-principles. The procedure is based on the study of the linear response of the maximally localized Wannier functions to an applied external field, within density functional theory. For most monoatomic cations (Li(+), Na(+), K(+), Rb(+), Mg(2+), Ca(2+) and Sr(2+)) the computed polarizabilities are the same as in the gas phase. For Cs(+) and a series of anions (F(-), Cl(-), Br(-) and I(-)), environmental effects are observed, which reduce the polarizabilities in aqueous solutions with respect to their gas phase values. The polarizabilities of H((aq)) (+), OH((aq)) (-) have also been determined along an ab initio molecular dynamics simulation. We observe that the polarizability of a molecule instantaneously switches upon proton transfer events. Finally, we also computed the polarizability tensor in the case of a strongly anisotropic molecular ion, UO(2) (2+). The results of these calculations will be useful in building interaction potentials that include polarization effects. |
| first_indexed | 2024-03-07T06:11:32Z |
| format | Journal article |
| id | oxford-uuid:efad0154-886e-4c82-8222-998338a47d82 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T06:11:32Z |
| publishDate | 2011 |
| record_format | dspace |
| spelling | oxford-uuid:efad0154-886e-4c82-8222-998338a47d822022-03-27T11:41:57ZIons in solutions: Determining their polarizabilities from first-principles.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:efad0154-886e-4c82-8222-998338a47d82EnglishSymplectic Elements at Oxford2011Molina, JLectez, STazi, SSalanne, MDufrêche, JRoques, JSimoni, EMadden, PTurq, PDipole polarizabilities of a series of ions in aqueous solutions are computed from first-principles. The procedure is based on the study of the linear response of the maximally localized Wannier functions to an applied external field, within density functional theory. For most monoatomic cations (Li(+), Na(+), K(+), Rb(+), Mg(2+), Ca(2+) and Sr(2+)) the computed polarizabilities are the same as in the gas phase. For Cs(+) and a series of anions (F(-), Cl(-), Br(-) and I(-)), environmental effects are observed, which reduce the polarizabilities in aqueous solutions with respect to their gas phase values. The polarizabilities of H((aq)) (+), OH((aq)) (-) have also been determined along an ab initio molecular dynamics simulation. We observe that the polarizability of a molecule instantaneously switches upon proton transfer events. Finally, we also computed the polarizability tensor in the case of a strongly anisotropic molecular ion, UO(2) (2+). The results of these calculations will be useful in building interaction potentials that include polarization effects. |
| spellingShingle | Molina, J Lectez, S Tazi, S Salanne, M Dufrêche, J Roques, J Simoni, E Madden, P Turq, P Ions in solutions: Determining their polarizabilities from first-principles. |
| title | Ions in solutions: Determining their polarizabilities from first-principles. |
| title_full | Ions in solutions: Determining their polarizabilities from first-principles. |
| title_fullStr | Ions in solutions: Determining their polarizabilities from first-principles. |
| title_full_unstemmed | Ions in solutions: Determining their polarizabilities from first-principles. |
| title_short | Ions in solutions: Determining their polarizabilities from first-principles. |
| title_sort | ions in solutions determining their polarizabilities from first principles |
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