SCF MS X-ALPHA STUDY OF THE IONIZATION ENERGIES AND ATOMIC POPULATIONS OF AN OCTAHEDRAL TAO7-6-CLUSTER

被引：4

作者：

CHERMETTE, H

PERTOSA, P

MICHELCALENDINI, FM

WEBER, J

机构：

[1] UNIV LYON 1,ELECTR & PHYS SOLIDE LAB,F-69621 VILLEURBANNE,FRANCE

[2] UNIV GENEVA,CHIM SECT,CH-1205 GENEVA,SWITZERLAND

[3] UNIV LYON 1,IN2P3,F-69621 VILLEURBANNE,FRANCE

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 65卷 / 02期

关键词：

D O I：

10.1016/0009-2614(79)87087-6

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：

The ionization energies of titanium and oxygen states in KTaO3 crystal have been investigated by means of the selfconsistent multiple scattering Xα method, with the Slater transition state procedure, applied to a TaO7-6 cluster of octahedral symmetry. The ionization energies and electronic charge distribution are compared with XPS data and the results of previous band structure calculations. © 1979.

引用

页码：385 / 389

页数：5

共 14 条

[1] Bass JN., 1973, ADV QUANTUM CHEM, V7, P263, DOI [10.1016/S0065-3276(08)60564-X, DOI 10.1016/S0065-3276(08)60564-X]
[2] CALCULATIONS OF ELECTRONIC-STRUCTURE AND TRANSITIONS OF ACTINIDE METAL HEXAFLUORIDES
BORING, M
HECHT, HG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (01) : 112 - 116
[3] Herman F., 1963, ATOMIC STRUCTURE CAL
[4] JOHNSON KH, 1973, ADV QUANTUM CHEM, V7, P143
[5] ENERGY-BANDS FOR KNIF3, SRTIO3, KMOO3, AND KTAO3
MATTHEISS, LF
[J]. PHYSICAL REVIEW B, 1972, 6 (12) : 4718 - 4740
[6] INTERACTION OF ATOMIC-HYDROGEN WITH NI, PD, AND PT CLUSTERS
MESSMER, RP
SALAHUB, DR
JOHNSON, KH
YANG, CY
[J]. CHEMICAL PHYSICS LETTERS, 1977, 51 (01) : 84 - 89
[7] ELECTRONIC-STRUCTURE OF ABO3 PEROVSKITES - ESCA EXPERIMENTS AND BAND-STRUCTURE FOR BATIO3, KNBO3 AND KTAO3
MICHELCALENDINI, FM
PERTOSA, P
METRAT, G
[J]. FERROELECTRICS, 1978, 21 (1-4) : 637 - 639
[8] MICHELCALENDINI FM, UNPUBLISHED
[9] SCF-X ALPHA-SW CALCULATIONS ON PH3 USING A NONEMPIRICAL SCHEME FOR CHOOSING OVERLAPPING-SPHERE RADII
NORMAN, JG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (11) : 4630 - 4635
[10] COVALENCY EFFECTS IN TRANSITION-METAL PEROVSKITE-LIKE COMPOUNDS - PARTIAL DENSITIES OF P AND D STATES AND PHOTOELECTRON VALENCE-BAND SPECTRA
PERTOSA, P
HOLLINGER, G
MICHELCALENDINI, FM
[J]. PHYSICAL REVIEW B, 1978, 18 (10): : 5177 - 5183

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