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

被引：22

作者：

Domene, C

Fowler, PW

Madden, PA

Wilson, M

Wheatley, RJ

机构：

[1] Univ Exeter, Sch Chem, Exeter EX4 4QD, Devon, England

[2] Univ Oxford, Phys & Theoret Chem Lab, Oxford OX1 3QZ, England

[3] Univ Nottingham, Dept Chem, Nottingham NG7 2RD, England

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 314卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(99)01167-7

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：158 / 167

页数：10

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