CU 3D COVALENCY IN CHEMISORPTION

被引:30
作者
WAHLGREN, U
PETTERSSON, LGM
SIEGBAHN, P
机构
关键词
D O I
10.1063/1.456621
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
收藏
页码:4613 / 4616
页数:4
相关论文
共 14 条
[1]   THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].
AHLRICHS, R ;
SCHARF, P ;
EHRHARDT, C .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) :890-898
[2]  
Almlof J., UNPUB
[3]   A NEW ANALYSIS OF CHARGE-TRANSFER AND POLARIZATION FOR LIGAND-METAL BONDING - MODEL STUDIES OF AL4CO AND AL4NH3 [J].
BAGUS, PS ;
HERMANN, K ;
BAUSCHLICHER, CW .
JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (09) :4378-4386
[4]  
BAGUS PS, 1988, OCT GRON C
[6]   LOCALIZED ATOMIC AND MOLECULAR ORBITALS [J].
EDMISTON, C ;
RUEDENBERG, K .
REVIEWS OF MODERN PHYSICS, 1963, 35 (03) :457-&
[7]   GAUSSIAN-BASIS SETS FOR THE TRANSITION-METALS OF THE 1ST AND 2ND SERIES [J].
HYLAKRYSPIN, I ;
DEMUYNCK, J ;
STRICH, A ;
BENARD, M .
JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (08) :3954-3961
[8]   MODEL STUDIES OF THE CHEMISORPTION OF HYDROGEN AND OXYGEN ON CU(100) [J].
MATTSSON, A ;
PANAS, I ;
SIEGBAHN, P ;
WAHLGREN, U ;
AKEBY, H .
PHYSICAL REVIEW B, 1987, 36 (14) :7389-7401
[9]  
Mattsson A. E., UNPUB
[10]   MODEL STUDIES OF THE CHEMISORPTION OF HYDROGEN AND OXYGEN ON NICKEL SURFACES .2. ATOMIC CHEMISORPTION ON NI(100) [J].
PANAS, I ;
SIEGBAHN, P ;
WAHLGREN, U .
THEORETICA CHIMICA ACTA, 1988, 74 (03) :167-184