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A transferable representation of the induced multipoles in ionic crystals

Abstract:

Electronic structure calculations of the induced dipole and quadrupole moments on a fluoride ion at low symmetry sites in a model crystalline environments are described. The results are used to characterize the short range contributions to the induced multipoles on the F- ion that arise from overlap between the wavefunctions of the ions. These are represented by general functions of the positions of the surrounding ions, suitable for use in a computationally tractable simulation model. The pr...

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Publication status:
Published

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Publisher copy:
10.1080/0026897021000028401

Authors


More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Materials
Role:
Author
Journal:
MOLECULAR PHYSICS
Volume:
100
Issue:
24
Pages:
3847-3865
Publication date:
2002-12-20
DOI:
EISSN:
1362-3028
ISSN:
0026-8976
URN:
uuid:08d5904a-aea7-4c0e-b24e-a88ee21c97ef
Source identifiers:
60128
Local pid:
pubs:60128
Language:
English

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