Overlap-model and ab initio cluster calculations of ion properties in distorted environments

被引:39
作者
Domene, C
Fowler, PW
Wilson, M
Madden, PA
Wheatley, RJ
机构
[1] Univ Oxford, Phys & Theoret Chem Lab, Oxford OX1 3QZ, England
[2] Univ Exeter, Sch Chem, Exeter EX4 4QD, Devon, England
[3] Univ Nottingham, Dept Chem, Nottingham NG7 2RD, England
基金
英国工程与自然科学研究理事会;
关键词
D O I
10.1016/S0009-2614(00)01389-0
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
Electronic structure calculations on eight alkali fluorides and chlorides are performed in which the first shell of cations about a central anion is distorted and induced anion dipole and quadrupole moments are obtained. The charge-density overlap model used is validated against previous full-cluster calculations of distortion-induced moments and overall gives the same physical account of these properties for small anions and cations. Its use allows the calculations to be extended to RbF and RbCl. The overlap model mimics the full-cluster description of short-range damping of the multipole moments, and the induced moments are used to fit a simple model of the short-range interactions. Fitted parameter sets are shown to transfer between systems in a physically transparent manner. (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:403 / 412
页数:10
相关论文
共 16 条
[1]   Overlap model and ab initio cluster calculations of polarisabilities of ions in solids [J].
Domene, C ;
Fowler, PW ;
Madden, PA ;
Wilson, M ;
Wheatley, RJ .
CHEMICAL PHYSICS LETTERS, 1999, 314 (1-2) :158-167
[2]   Application of density functional theory to calculation of in-crystal anionic polarizability [J].
Domene, C ;
Fowler, PW ;
Jemmer, P ;
Madden, P .
CHEMICAL PHYSICS LETTERS, 1999, 299 (01) :51-56
[3]   ENERGY, POLARIZABILITY AND SIZE OF CONFINED ONE-ELECTRON SYSTEMS [J].
FOWLER, PW .
MOLECULAR PHYSICS, 1984, 53 (04) :865-889
[4]   FLUCTUATING DIPOLES AND POLARIZABILITIES IN IONIC MATERIALS - CALCULATIONS ON LIF [J].
FOWLER, PW ;
MADDEN, PA .
PHYSICAL REVIEW B, 1985, 31 (08) :5443-5455
[5]   IN-CRYSTAL IONIC POLARIZABILITIES DERIVED BY COMBINING EXPERIMENTAL AND ABINITIO RESULTS [J].
FOWLER, PW ;
PYPER, NC .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1985, 398 (1815) :377-393
[6]  
FOWLER PW, 1984, PHYS REV B, V30, P6131, DOI 10.1103/PhysRevB.30.6131
[7]   MULTIPOLE POLARIZABILITIES AND HYPERPOLARIZABILITIES OF THE CHARGED HARMONIC-OSCILLATOR [J].
FOWLER, PW .
MOLECULAR PHYSICS, 1985, 54 (01) :129-139
[8]  
FOWLER PW, 1990, MOL SIMULAT, V4, P320
[9]   Environmental effects on anion polarizability: Variation with lattice parameter and coordination number [J].
Jemmer, P ;
Fowler, PW ;
Wilson, M ;
Madden, PA .
JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (43) :8377-8385
[10]   Dipole and quadrupole polarization in ionic systems:: Ab initio studies [J].
Jemmer, P ;
Wilson, M ;
Madden, PA ;
Fowler, PW .
JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (05) :2038-2049