X-RAY-SCATTERING FACTORS OF OXYGEN AND SULFUR IONS - AN ABINITIO HARTREE-FOCK CALCULATION

被引：38

作者：

AZAVANT, P

LICHANOT, A

机构：

来源：

ACTA CRYSTALLOGRAPHICA SECTION A | 1993年 / 49卷

关键词：

D O I：

10.1107/S0108767392006342

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The electronic structures of crystalline lithium oxide and lithium sulfide have been theoretically investigated within the Hartree-Fock approximation. X-ray static structure factors are calculated and scattering factors of O2- and S2- ions are deduced following the theoretical model that uses standard scattering curves for the Li+ ion.

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页码：91 / 97

页数：7

相关论文

共 25 条

[11] QUANTUM-MECHANICAL DESCRIPTION OF IONS IN CRYSTALS - ELECTRONIC-STRUCTURE OF MAGNESIUM-OXIDE [J].

LUANA, V ;

RECIO, JM ;

PUEYO, L .

PHYSICAL REVIEW B, 1990, 42 (03) :1791-1801

[12]

OKEEFFE M, 1981, STRUCTURE BONDING CR, V1, P304

[13] F-TYPE CENTERS AND HYDROGEN ANIONS IN MGO - HARTREE-FOCK GROUND-STATES [J].

PANDEY, R ;

VAIL, JM .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1989, 1 (17) :2801-2820

[14] ELECTRONIC-STRUCTURE AND PROPERTIES OF MAGNESIUM-OXIDE [J].

PANTELIDES, ST ;

MICKISH, DJ ;

KUNZ, AB .

PHYSICAL REVIEW B, 1974, 10 (12) :5203-5212

[15]

Pisani C., 1988, LECT NOTES CHEM, V48, DOI [10.1007/978-3-642-93385-1, DOI 10.1007/978-3-642-93385-1]

[16] AN EXPERIMENTAL DETERMINATION OF IONIC STATE OF MGO BY SINGLE-CRYSTAL METHODS [J].

SANGER, PL .

ACTA CRYSTALLOGRAPHICA SECTION A-CRYSTAL PHYSICS DIFFRACTION THEORETICAL AND GENERAL CRYSTALLOGRAPHY, 1969, A 25 :694-&

[17]

SCHMIDT PC, 1979, Z NATURFORSCH A, V34, P1471

[18] THE SPHERICAL CRYSTAL-POTENTIAL AND PHYSICAL-PROPERTIES OF IONS IN CRYSTALS - A HF-CALCULATION FOR THE 10,18, AND 36-ELECTRON CLOSED SHELL IONS OF X-RAY-SCATTERING FACTORS, DIAMAGNETIC SUSCEPTIBILITIES, AND DIPOLE POLARIZABILITIES [J].

SCHMIDT, PC ;

SEN, KD ;

WEISS, A .

BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1980, 84 (12) :1240-1251

[19] X-RAY-SCATTERING FACTORS FOR O2- AND N3- [J].

SCHWARZ, K ;

SCHULZ, H .

ACTA CRYSTALLOGRAPHICA SECTION A, 1978, 34 (NOV) :994-999

[20]

SHANNON RD, 1981, STRUCTURE BONDING CR, V2, P67