ABINITIO STUDY OF THE SYMMETRIC REACTION-PATH OF H-2 WITH A SURFACE V-CENTER IN MAGNESIUM-OXIDE

被引：37

作者：

POPE, SA

GUEST, MF

HILLIER, IH

COLBOURN, EA

MACKRODT, WC

KENDRICK, J

机构：

[1] SCI & ENGN RES COUNCIL,DARESBURY LAB,WARRINGTON WA4 4AD,ENGLAND

[2] IMPERIAL CHEM IND PLC,NEW SCI GRP,RUNCORN WA7 4QE,CHESHIRE,ENGLAND

来源：

PHYSICAL REVIEW B | 1983年 / 28卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.28.2191

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

引用

页码：2191 / 2198

页数：8

共 53 条

[1] THE CHOICE OF GAUSSIAN-BASIS SETS FOR MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS
AHLRICHS, R
TAYLOR, PR
[J]. JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1981, 78 (04) : 315 - 324
[2] QUANTUM-MECHANICAL APPROACH TO CHEMISORPTION OF MOLECULAR-HYDROGEN ON DEFECT MAGNESIUM-OXIDE SURFACES
ANDRE, JM
DEROUANE, EG
FRIPIAT, JG
VERCAUTEREN, DP
[J]. THEORETICA CHIMICA ACTA, 1977, 43 (03): : 239 - 251
[3] POTENTIAL-ENERGY SURFACE INCLUDING ELECTRON CORRELATION FOR F+H2-]FH+H - REFINED LINEAR SURFACE
BENDER, CF
SCHAEFER, HF
PEARSON, PK
ONEIL, SV
[J]. SCIENCE, 1972, 176 (4042) : 1412 - &
[4] ACTIVATION OF HYDROGEN AT 79 DEGREES K BY SUPPORTED COPPER
BENSON, JE
WALTERS, AB
BOUDART, M
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1968, 72 (13) : 4587 - &
[5] Bond GC, 1962, CATALYSIS METALS
[6] ACTIVATION OF HYDROGEN AT 78 DEGREES K ON PARAMAGNETIC CENTERS OF MAGNESIUM-OXIDE
BOUDART, M
WALTERS, AB
DELBOUIL.A
DEROUANE, EG
INDOVINA, V
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (19) : 6622 - &
[7] Catlow C R, 1982, COMPUTER SIMULATION
[8] DEFECT ENERGETICS IN ALPHA-AL2O3 AND RUTILE TIO2
CATLOW, CRA
JAMES, R
MACKRODT, WC
STEWART, RF
[J]. PHYSICAL REVIEW B, 1982, 25 (02): : 1006 - 1026
[9] THEORETICAL ASPECTS OF H-2 AND CO CHEMISORPTION ON MGO SURFACES
COLBOURN, EA
MACKRODT, WC
[J]. SURFACE SCIENCE, 1982, 117 (1-3) : 571 - 580
[10] THE CALCULATED DEFECT STRUCTURE OF BULK AND (001) SURFACE CATION DOPANTS IN MGO
COLBOURN, EA
MACKRODT, WC
[J]. JOURNAL OF MATERIALS SCIENCE, 1982, 17 (10) : 3021 - 3038

← 1 2 3 4 5 6 →