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

TY - JOUR

T1 - Overlap model and ab initio cluster calculations of polarisabilities of ions in solids

AU - Domene, C

AU - Fowler, PW

AU - Madden, PA

AU - Wilson, M

AU - Wheatley, RJ

PY - 1999/11/26

Y1 - 1999/11/26

N2 - 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 d(10) systems, in contrast to the demonstrated insensitivity of s(2) and p(6) spherical cations. (C) 1999 Elsevier Science B.V. All rights reserved.

AB - 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 d(10) systems, in contrast to the demonstrated insensitivity of s(2) and p(6) spherical cations. (C) 1999 Elsevier Science B.V. All rights reserved.

KW - IN-CRYSTAL POLARIZABILITY

KW - DIPOLE POLARIZABILITY

KW - FLUORIDE-ION

KW - SYSTEMS

KW - ALKALI

KW - ANION

U2 - 10.1016/S0009-2614(99)01167-7

DO - 10.1016/S0009-2614(99)01167-7

M3 - Article

SN - 0009-2614

VL - 314

SP - 158

EP - 167

JO - CHEMICAL PHYSICS LETTERS

JF - CHEMICAL PHYSICS LETTERS

IS - 1-2

ER -