Short-range contributions to the polarization of cations
Charge-overlap cluster calculations [Wheatley, R. J. Chem. Phys. Lett. 1998, 294, 487], in which the electronic structure of a central ion is modified self-consistently by the frozen densities of its neighbors, are used to model induced dipoles in the condensed-phase alkali metal halides. Two distin...
| Main Authors: | , , , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2001
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| _version_ | 1826269845481586688 |
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| author | Domene, C Fowler, P Madden, P Xu, J Wheatley, R Wilson, M |
| author_facet | Domene, C Fowler, P Madden, P Xu, J Wheatley, R Wilson, M |
| author_sort | Domene, C |
| collection | OXFORD |
| description | Charge-overlap cluster calculations [Wheatley, R. J. Chem. Phys. Lett. 1998, 294, 487], in which the electronic structure of a central ion is modified self-consistently by the frozen densities of its neighbors, are used to model induced dipoles in the condensed-phase alkali metal halides. Two distinct effects of overlap are identified: exchange-repulsion and Coulomb corrections. For anions, both substantially reduce the dipole from its asymptotic value; for cations, the two short-range effects are opposed, producing small net short-range corrections of different sign for different alkali metal cations. © 2001 American Chemical Society. |
| first_indexed | 2024-03-06T21:31:32Z |
| format | Journal article |
| id | oxford-uuid:44d5adf4-30bb-4370-827e-a5c173792ecc |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T21:31:32Z |
| publishDate | 2001 |
| record_format | dspace |
| spelling | oxford-uuid:44d5adf4-30bb-4370-827e-a5c173792ecc2022-03-26T15:04:08ZShort-range contributions to the polarization of cationsJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:44d5adf4-30bb-4370-827e-a5c173792eccEnglishSymplectic Elements at Oxford2001Domene, CFowler, PMadden, PXu, JWheatley, RWilson, MCharge-overlap cluster calculations [Wheatley, R. J. Chem. Phys. Lett. 1998, 294, 487], in which the electronic structure of a central ion is modified self-consistently by the frozen densities of its neighbors, are used to model induced dipoles in the condensed-phase alkali metal halides. Two distinct effects of overlap are identified: exchange-repulsion and Coulomb corrections. For anions, both substantially reduce the dipole from its asymptotic value; for cations, the two short-range effects are opposed, producing small net short-range corrections of different sign for different alkali metal cations. © 2001 American Chemical Society. |
| spellingShingle | Domene, C Fowler, P Madden, P Xu, J Wheatley, R Wilson, M Short-range contributions to the polarization of cations |
| title | Short-range contributions to the polarization of cations |
| title_full | Short-range contributions to the polarization of cations |
| title_fullStr | Short-range contributions to the polarization of cations |
| title_full_unstemmed | Short-range contributions to the polarization of cations |
| title_short | Short-range contributions to the polarization of cations |
| title_sort | short range contributions to the polarization of cations |
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