QUANTUM-MECHANICAL CLUSTER CALCULATIONS AND THE MOTT LITTLETON METHODOLOGY

被引:24
作者
GRIMES, RW
CATLOW, CRA
STONEHAM, AM
机构
[1] UNIV KEELE,DEPT CHEM,KEELE ST5 5BG,STAFFS,ENGLAND
[2] AERE,DIV THEORET PHYS,HARWELL OX11 0RA,OXON,ENGLAND
来源
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II | 1989年 / 85卷
关键词
D O I
10.1039/f29898500485
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:485 / 495
页数:11
相关论文
共 10 条
[1]   CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].
BOYS, SF ;
BERNARDI, F .
MOLECULAR PHYSICS, 1970, 19 (04) :553-&
[2]  
BULTER V, 1983, SOLID STATE IONICS, V8, P109
[3]  
DAULEY JP, 1974, INT J QUANTUM CHEM, V8, P1
[4]   THEORY OF THE DIELECTRIC CONSTANTS OF ALKALI HALIDE CRYSTALS [J].
DICK, BG ;
OVERHAUSER, AW .
PHYSICAL REVIEW, 1958, 112 (01) :90-103
[5]  
GRIMES RW, 1988, AERE M3687 HARW REP
[6]   HARTREE-FOCK CLUSTER COMPUTATIONS OF DEFECT AND PERFECT IONIC-CRYSTAL PROPERTIES [J].
HARDING, JH ;
HARKER, AH ;
KEEGSTRA, PB ;
PANDEY, R ;
VAIL, JM ;
WOODWARD, C .
PHYSICA B & C, 1985, 131 (1-3) :151-156
[7]   QUANTUM-MECHANICAL CALCULATIONS OF DEFECT ENERGIES [J].
HARKER, AH .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1989, 85 :471-483
[8]  
Huzinaga S., 1984, GAUSSIAN BASIS SETS
[9]   INFRARED-SPECTRUM AND STRUCTURE OF AN AMMONIA-CARBON DIOXIDE COMPLEX - COMPARISON BETWEEN ABINITIO MO CALCULATIONS AND MATRIX-ISOLATION RESULTS [J].
JONSSON, B ;
NELANDER, B .
CHEMICAL PHYSICS, 1977, 25 (02) :263-269
[10]   CALCULATIONS OF OFF-CENTER DISPLACEMENTS OF DIVALENT SUBSTITUTIONAL IONS IN CAO, SRO AND BAO FROM MODEL POTENTIALS [J].
SANGSTER, MJL ;
STONEHAM, AM .
PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 1981, 43 (04) :597-608