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Charged-soft-sphere potentials for trivalent metal halides

Technical Report:

Abstract

Octahedral-type coordination by halogens in the liquid state has been reported for a number of trivalent metal ions from diffraction and Raman scattering experiments on their molten trihalides and from Raman scattering spectroscopy of liquid mixtures of trihalides with alkali halides. We analyze the available data on bond lengths and Raman frequencies by treating an isolated (MX{sub 6}){sup 3-} species within a model which adopts charged-soft-sphere interionic potentials supplemented by an account of ionic polarization. The trivalent metal ions that we consider are M = La, Ce, Pr, Nd, Sm, Gd, Dy and Y for X = Cl and M = Al for X = F. The main result of the analysis is the prediction of trends in the soft-sphere repulsive parameters for the trivalent metal ions, leading to estimates of all the vibrational frequencies and the binding energy of such octahedral species. (author). 26 refs, 1 fig., 4 tabs.
Publication Date:
Sep 01, 1991
Product Type:
Technical Report
Report Number:
IC-91/279
Reference Number:
SCA: 665100; 400201; PA: AIX-23:018343; SN: 92000661954
Resource Relation:
Other Information: PBD: Sep 1991
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ALUMINIUM FLUORIDES; BINDING ENERGY; BOND LENGTHS; VIBRATIONAL STATES; CERIUM CHLORIDES; DYSPROSIUM CHLORIDES; GADOLINIUM CHLORIDES; LANTHANUM CHLORIDES; NEODYMIUM CHLORIDES; PRASEODYMIUM CHLORIDES; SAMARIUM CHLORIDES; YTTRIUM CHLORIDES; HALIDES; IONS; POTENTIALS; RAMAN SPECTRA; THEORETICAL DATA; 665100; 400201; NUCLEAR TECHNIQUES IN CONDENSED MATTER PHYSICS; CHEMICAL AND PHYSICOCHEMICAL PROPERTIES
OSTI ID:
10118596
Research Organizations:
International Centre for Theoretical Physics (ICTP), Trieste (Italy)
Country of Origin:
IAEA
Language:
English
Other Identifying Numbers:
Other: ON: DE92617445; TRN: XA9230482018343
Availability:
OSTI; NTIS (US Sales Only); INIS
Submitting Site:
INIS
Size:
18 p.
Announcement Date:
Jun 30, 2005

Technical Report:

Citation Formats

Erbolukbas, A, Akdeniz, Z, and Tosi, M P. Charged-soft-sphere potentials for trivalent metal halides. IAEA: N. p., 1991. Web.
Erbolukbas, A, Akdeniz, Z, & Tosi, M P. Charged-soft-sphere potentials for trivalent metal halides. IAEA.
Erbolukbas, A, Akdeniz, Z, and Tosi, M P. 1991. "Charged-soft-sphere potentials for trivalent metal halides." IAEA.
@misc{etde_10118596,
title = {Charged-soft-sphere potentials for trivalent metal halides}
author = {Erbolukbas, A, Akdeniz, Z, and Tosi, M P}
abstractNote = {Octahedral-type coordination by halogens in the liquid state has been reported for a number of trivalent metal ions from diffraction and Raman scattering experiments on their molten trihalides and from Raman scattering spectroscopy of liquid mixtures of trihalides with alkali halides. We analyze the available data on bond lengths and Raman frequencies by treating an isolated (MX{sub 6}){sup 3-} species within a model which adopts charged-soft-sphere interionic potentials supplemented by an account of ionic polarization. The trivalent metal ions that we consider are M = La, Ce, Pr, Nd, Sm, Gd, Dy and Y for X = Cl and M = Al for X = F. The main result of the analysis is the prediction of trends in the soft-sphere repulsive parameters for the trivalent metal ions, leading to estimates of all the vibrational frequencies and the binding energy of such octahedral species. (author). 26 refs, 1 fig., 4 tabs.}
place = {IAEA}
year = {1991}
month = {Sep}
}