A PROPOSAL FOR THE PROPER USE OF PSEUDOPOTENTIALS IN MOLECULAR-ORBITAL CLUSTER MODEL STUDIES OF CHEMISORPTION

被引：127

作者：

BAGUS, PS

BAUSCHLICHER, CW

NELIN, CJ

LASKOWSKI, BC

SEEL, M

机构：

[1] NASA,AMES RES CTR,MOFFETT FIELD,CA 94035

[2] ANALATOM INC,SUNNYVALE,CA 94089

来源：

JOURNAL OF CHEMICAL PHYSICS | 1984年 / 81卷 / 08期

关键词：

D O I：

10.1063/1.448107

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：3594 / 3602

页数：9

共 55 条

[1] ALLISON JN, 1981, SURF SCI, V110, pL615, DOI 10.1016/0039-6028(81)90582-3
[2] ON THE LOW-LYING STATES OF CUO
BAGUS, PS
NELIN, CJ
BAUSCHLICHER, CW
[J]. JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (06) : 2975 - 2981
[3] THE NATURE OF THE METAL CO INTERACTION AND BONDING
BAGUS, PS
NELIN, CJ
BAUSCHLICHER, CW
[J]. JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A-VACUUM SURFACES AND FILMS, 1984, 2 (02): : 905 - 909
[4] BONDING AND PHOTOEMISSION OF CHEMISORBED MOLECULES - MOLECULAR-ORBITAL CLUSTER MODEL-THEORY
BAGUS, PS
HERMANN, K
SEEL, M
[J]. JOURNAL OF VACUUM SCIENCE & TECHNOLOGY, 1981, 18 (02): : 435 - 452
[5] A NEW ANALYSIS OF CHARGE-TRANSFER AND POLARIZATION FOR LIGAND-METAL BONDING - MODEL STUDIES OF AL4CO AND AL4NH3
BAGUS, PS
HERMANN, K
BAUSCHLICHER, CW
[J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (09) : 4378 - 4386
[6] BONDING OF CO TO METAL-SURFACES - A NEW INTERPRETATION
BAGUS, PS
NELIN, CJ
BAUSCHLICHER, CW
[J]. PHYSICAL REVIEW B, 1983, 28 (10): : 5423 - 5438
[7] ON THE NATURE OF THE BONDING OF LONE PAIR LIGANDS TO A TRANSITION-METAL
BAGUS, PS
HERMANN, K
BAUSCHLICHER, CW
[J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (04) : 1966 - 1974
[8] THE CONVERGENCE OF THE CLUSTER MODEL FOR THE STUDY OF CHEMISORPTION - BE36H
BAGUS, PS
SCHAEFER, HF
BAUSCHLICHER, CW
[J]. JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (03) : 1390 - 1395
[9] MOLECULAR-ORBITAL CLUSTER-MODEL STUDY OF THE CORE-LEVEL SPECTRUM OF CO ADSORBED ON COPPER
BAGUS, PS
SEEL, M
[J]. PHYSICAL REVIEW B, 1981, 23 (05): : 2065 - 2075
[10] BAGUS PS, 1980, COMPUTATIONAL METHOD, P205

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