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Dipole and quadrupole polarization in ionic systems: Ab initio studies

Abstract:

The results of electronic structure calculations of the induced dipoles and quadrupoles on an anion in a locally distorted rocksalt crystal are described. Such information is of interest in the construction of ionic interaction potentials and for modeling the dielectric behavior of ionic materials. The systems included in the study are LiF, NaF, KF, LiCl, NaCl, KCl, LiBr, MgO and CaO. The results are used to characterize short-range contributions to the induced multipoles -those not included ...

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Publication status:
Published

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
JOURNAL OF CHEMICAL PHYSICS More from this journal
Volume:
111
Issue:
5
Pages:
2038-2049
Publication date:
1999-08-01
ISSN:
0021-9606
Language:
English
Pubs id:
pubs:60156
UUID:
uuid:d0d89097-6e51-4a36-aad9-e9b22cc37944
Local pid:
pubs:60156
Source identifiers:
60156
Deposit date:
2012-12-19

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