A PERIODIC ABINITIO HARTREE-FOCK CALCULATION ON CORUNDUM

被引：62

作者：

CAUSA, M

DOVESI, R

ROETTI, C

SAUNDERS, VR

机构：

[1] SERC,DARESBURY LAB,WARRINGTON WA4 4AD,CHESHIRE,ENGLAND

[2] LATVIAN STATE UNIV,INST SOLID STATE PHYS,RIGA 226098,LATVIA,USSR

来源：

CHEMICAL PHYSICS LETTERS | 1987年 / 140卷 / 02期

关键词：

D O I：

10.1016/0009-2614(87)80800-X

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：

引用

页码：120 / 123

页数：4

共 15 条

[1] ELECTRONIC-ENERGY LEVELS OF ALPHA-AL2O3 FROM L-EDGE PHOTOABSORPTION OF ALUMINUM AND SMALL-CLUSTER CNDO CALCULATIONS [J].

BALZAROTTI, A ;

ANTONANGELI, F ;

GIRLANDA, R ;

MARTINO, G .

PHYSICAL REVIEW B, 1984, 29 (10) :5903-5908

[2] ELECTRONIC-STRUCTURE OF ALPHA-AL2O3 [J].

BATRA, IP .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1982, 15 (26) :5399-5410

[3] ELECTRONIC-STRUCTURE AND STABILITY OF DIFFERENT CRYSTAL PHASES OF MAGNESIUM-OXIDE [J].

CAUSA, M ;

DOVESI, R ;

PISANI, C ;

ROETTI, C .

PHYSICAL REVIEW B, 1986, 33 (02) :1308-1316

[4] ELECTRON CHARGE-DENSITY AND ELECTRON MOMENTUM DISTRIBUTION IN MAGNESIUM-OXIDE [J].

CAUSA, M ;

DOVESI, R ;

PISANI, C ;

ROETTI, C .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1986, 42 :247-253

[5] DIRECTIONAL COMPTON PROFILES AND AUTOCORRELATION FUNCTION OF MAGNESIUM-OXIDE [J].

CAUSA, M ;

DOVESI, R ;

PISANI, C ;

ROETTI, C .

PHYSICAL REVIEW B, 1986, 34 (04) :2939-2941

[6] ELECTRONIC-STRUCTURE OF ALPHA-ALUMINA AND ITS DEFECT STATES [J].

CIRACI, S ;

BATRA, IP .

PHYSICAL REVIEW B, 1983, 28 (02) :982-992

[7] TREATMENT OF COULOMB INTERACTIONS IN HARTREE-FOCK CALCULATIONS OF PERIODIC-SYSTEMS [J].

DOVESI, R ;

PISANI, C ;

ROETTI, C ;

SAUNDERS, VR .

PHYSICAL REVIEW B, 1983, 28 (10) :5781-5792

[8]

DOVESI R, IN PRESS J CHEM PHYS

[9]

EVARESTOV RA, 1980, PHYS STATUS SOL B, V98, P387

[10] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS [J].

HEHRE, WJ ;

STEWART, RF ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) :2657-+

← 1 2 →