Overlap model and ab initio cluster calculations of polarisabilities of ions in solids
A recently developed overlap model for exchange-induction is used to simulate in-crystal anion polarisabilities for alkali halides and chalcogenides (LiF, NaF, KF, LiCl, NaCl, KCl, LiBr, NaBr, KBr, MgO, CaO, SrO, MgS, CaS and SrS) in overall qualitative agreement with results of ab initio cluster ca...
| Main Authors: | , , , , |
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| Format: | Journal article |
| Language: | English |
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1999
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| _version_ | 1826256873378021376 |
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| author | Domene, C Fowler, P Madden, P Wilson, M Wheatley, R |
| author_facet | Domene, C Fowler, P Madden, P Wilson, M Wheatley, R |
| author_sort | Domene, C |
| collection | OXFORD |
| description | A recently developed overlap model for exchange-induction is used to simulate in-crystal anion polarisabilities for alkali halides and chalcogenides (LiF, NaF, KF, LiCl, NaCl, KCl, LiBr, NaBr, KBr, MgO, CaO, SrO, MgS, CaS and SrS) in overall qualitative agreement with results of ab initio cluster calculations and experiment. Extension to AgF supports the proposal that crystal-field splitting causes significant enhancement of cation polarisability for d10 systems, in contrast to the demonstrated insensitivity of s2 and p6 spherical cations. |
| first_indexed | 2024-03-06T18:09:11Z |
| format | Journal article |
| id | oxford-uuid:0268d320-eb24-4886-9347-2151fb061f2f |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T18:09:11Z |
| publishDate | 1999 |
| record_format | dspace |
| spelling | oxford-uuid:0268d320-eb24-4886-9347-2151fb061f2f2022-03-26T08:40:35ZOverlap model and ab initio cluster calculations of polarisabilities of ions in solidsJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:0268d320-eb24-4886-9347-2151fb061f2fEnglishSymplectic Elements at Oxford1999Domene, CFowler, PMadden, PWilson, MWheatley, RA recently developed overlap model for exchange-induction is used to simulate in-crystal anion polarisabilities for alkali halides and chalcogenides (LiF, NaF, KF, LiCl, NaCl, KCl, LiBr, NaBr, KBr, MgO, CaO, SrO, MgS, CaS and SrS) in overall qualitative agreement with results of ab initio cluster calculations and experiment. Extension to AgF supports the proposal that crystal-field splitting causes significant enhancement of cation polarisability for d10 systems, in contrast to the demonstrated insensitivity of s2 and p6 spherical cations. |
| spellingShingle | Domene, C Fowler, P Madden, P Wilson, M Wheatley, R Overlap model and ab initio cluster calculations of polarisabilities of ions in solids |
| title | Overlap model and ab initio cluster calculations of polarisabilities of ions in solids |
| title_full | Overlap model and ab initio cluster calculations of polarisabilities of ions in solids |
| title_fullStr | Overlap model and ab initio cluster calculations of polarisabilities of ions in solids |
| title_full_unstemmed | Overlap model and ab initio cluster calculations of polarisabilities of ions in solids |
| title_short | Overlap model and ab initio cluster calculations of polarisabilities of ions in solids |
| title_sort | overlap model and ab initio cluster calculations of polarisabilities of ions in solids |
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