Journal article

Overlap model and ab initio cluster calculations of polarisabilities of ions in solids

Abstract:: 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.

Publication status:: Published

Actions

Email

Email this record

Send the bibliographic details of this record to your email address.

Your Email
Please enter the email address that the record information will be sent to.

-
Your message (optional)
Please add any additional information to be included within the email.
Cite

Cite this record

APA Style

Domene, C., Fowler, P., Madden, P., Wilson, M., & Wheatley, R. (1999). Overlap model and ab initio cluster calculations of polarisabilities of ions in solids. CHEMICAL PHYSICS LETTERS, 314(1-2), 158–167.

MLA Style

Domene, C., et al. “Overlap Model and Ab Initio Cluster Calculations of Polarisabilities of Ions in Solids.” CHEMICAL PHYSICS LETTERS, vol. 314, no. 1-2, 1999, pp. 158–67.

Chicago Style

Domene, C, P Fowler, P Madden, M Wilson, and R Wheatley. 1999. “Overlap Model and Ab Initio Cluster Calculations of Polarisabilities of Ions in Solids.” CHEMICAL PHYSICS LETTERS 314 (1-2): 158–67.
Share
Print

Access Document

Publisher copy:: 10.1016/S0009-2614(99)01167-7

Authors

+ Domene, C More by this author

Role:: Author

+ Fowler, P More by this author

Role:: Author

+ Madden, P More by this author

Role:: Author

+ Wilson, M More by this author

Institution:: University of Oxford
Division:: MPLS
Department:: Chemistry
Sub department:: Physical & Theoretical Chem
Role:: Author

+ Wheatley, R More by this author

Role:: Author

Journal:: CHEMICAL PHYSICS LETTERS More from this journal
Volume:: 314
Issue:: 1-2
Pages:: 158-167
Publication date:: 1999-11-26
DOI:: 10.1016/S0009-2614(99)01167-7
ISSN:: 0009-2614

Language:: English
Pubs id:: pubs:60151
UUID:: uuid:0268d320-eb24-4886-9347-2151fb061f2f
Local pid:: pubs:60151
Source identifiers:: 60151
Deposit date:: 2012-12-19

Terms of use

Copyright date:: 1999

Licence:: Terms and Conditions of Use for Oxford University Research Archive

Views and Downloads

About views and downloads

If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP