Cation polarizability from first-principles: Sn2+
Generalized Gradient Corrected Density Functional Theory calculations have been performed on SnO in the gas phase. The total charge density of the molecular system has been partitioned between Sn and O using a Wannier localization transformation of the Kohn Sham eigenvectors, and the single-ion dipo...
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| Format: | Journal article |
| Language: | English |
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2001
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| _version_ | 1826264155387068416 |
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| author | Bernasconi, L Wilson, M Madden, P |
| author_facet | Bernasconi, L Wilson, M Madden, P |
| author_sort | Bernasconi, L |
| collection | OXFORD |
| description | Generalized Gradient Corrected Density Functional Theory calculations have been performed on SnO in the gas phase. The total charge density of the molecular system has been partitioned between Sn and O using a Wannier localization transformation of the Kohn Sham eigenvectors, and the single-ion dipole moment of Sn2+ at the optimized bond-distance has been estimated in terms of the position of the resulting Wannier function centers. This analysis has been extended over a wide range of ionic separations in order to monitor the dependence of the Sn2+ dipole on both Coulombic and short-range interactions with O2-. The mechanism responsible for Sn2+ polarization proves to be easily explained in terms of the non-bonding orbital center distance from the nucleus, without any major contributions deriving from mixing with orbitals centered on O. The Sn2+ polarizability in the molecular system at the optimized bond distance (15.23 a.u.) is intermediate between the value for the free-ion (14.50 a.u.) and the estimate for crystalline SnO in the rocksalt structure (15.83 a.u.). The bond-length dependent polarizability at large ionic separations shows excellent agreement with the available Hartree Fock free-ion value. © 2001 Elsevier Science B.V. All rights reserved. |
| first_indexed | 2024-03-06T20:03:13Z |
| format | Journal article |
| id | oxford-uuid:28081350-e49c-41d5-95cb-2d2dfa6a3671 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T20:03:13Z |
| publishDate | 2001 |
| record_format | dspace |
| spelling | oxford-uuid:28081350-e49c-41d5-95cb-2d2dfa6a36712022-03-26T12:10:26ZCation polarizability from first-principles: Sn2+Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:28081350-e49c-41d5-95cb-2d2dfa6a3671EnglishSymplectic Elements at Oxford2001Bernasconi, LWilson, MMadden, PGeneralized Gradient Corrected Density Functional Theory calculations have been performed on SnO in the gas phase. The total charge density of the molecular system has been partitioned between Sn and O using a Wannier localization transformation of the Kohn Sham eigenvectors, and the single-ion dipole moment of Sn2+ at the optimized bond-distance has been estimated in terms of the position of the resulting Wannier function centers. This analysis has been extended over a wide range of ionic separations in order to monitor the dependence of the Sn2+ dipole on both Coulombic and short-range interactions with O2-. The mechanism responsible for Sn2+ polarization proves to be easily explained in terms of the non-bonding orbital center distance from the nucleus, without any major contributions deriving from mixing with orbitals centered on O. The Sn2+ polarizability in the molecular system at the optimized bond distance (15.23 a.u.) is intermediate between the value for the free-ion (14.50 a.u.) and the estimate for crystalline SnO in the rocksalt structure (15.83 a.u.). The bond-length dependent polarizability at large ionic separations shows excellent agreement with the available Hartree Fock free-ion value. © 2001 Elsevier Science B.V. All rights reserved. |
| spellingShingle | Bernasconi, L Wilson, M Madden, P Cation polarizability from first-principles: Sn2+ |
| title | Cation polarizability from first-principles: Sn2+ |
| title_full | Cation polarizability from first-principles: Sn2+ |
| title_fullStr | Cation polarizability from first-principles: Sn2+ |
| title_full_unstemmed | Cation polarizability from first-principles: Sn2+ |
| title_short | Cation polarizability from first-principles: Sn2+ |
| title_sort | cation polarizability from first principles sn2 |
| work_keys_str_mv | AT bernasconil cationpolarizabilityfromfirstprinciplessn2 AT wilsonm cationpolarizabilityfromfirstprinciplessn2 AT maddenp cationpolarizabilityfromfirstprinciplessn2 |