THEORETICAL INVESTIGATION OF THE INTERACTION BETWEEN THE HYDROGEN-ATOM AND PD CLUSTERS

被引:33
作者
PACCHIONI, G [1 ]
KOUTECKY, J [1 ]
机构
[1] FREE UNIV BERLIN,INST PHYS CHEM,D-1000 BERLIN 33,FED REP GER
关键词
D O I
10.1016/0039-6028(85)90358-9
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:126 / 138
页数:13
相关论文
共 31 条
[1]   ELECTRONIC-STRUCTURE OF TRANSITION-METAL HYDRIDES - NIH AND PDH [J].
BAGUS, PS ;
BJORKMAN, C .
PHYSICAL REVIEW A, 1981, 23 (02) :461-472
[2]   SIGMAN AND 7PI STATES OF MANGANESE HYDRIDE [J].
BAGUS, PS ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (05) :1844-1848
[3]   ABINITIO CI INVESTIGATION OF THE INTERACTION OF A HYDROGEN-ATOM WITH CLUSTERS WHICH MODEL THE (100) AND (110) SURFACES OF BCC LI-LATTICE [J].
BECKMANN, HO ;
KOUTECKY, J .
SURFACE SCIENCE, 1982, 120 (01) :127-149
[4]  
BECKMANN HO, COMMUNICATION
[5]   ADSORPTION OF HYDROGEN ON PD(100) [J].
BEHM, RJ ;
CHRISTMANN, K ;
ERTL, G .
SURFACE SCIENCE, 1980, 99 (02) :320-340
[6]   INDIVIDUALIZED CONFIGURATION SELECTION IN CI CALCULATIONS WITH SUBSEQUENT ENERGY EXTRAPOLATION [J].
BUENKER, RJ ;
PEYERIMH.SD .
THEORETICA CHIMICA ACTA, 1974, 35 (01) :33-58
[7]   ENERGY EXTRAPOLATION IN CI CALCULATIONS [J].
BUENKER, RJ ;
PEYERIMHOFF, SD .
THEORETICA CHIMICA ACTA, 1975, 39 (03) :217-228
[8]   APPLICABILITY OF MULTI-REFERENCE DOUBLE-EXCITATION CI (MRD-CI) METHOD TO CALCULATION OF ELECTRONIC WAVEFUNCTIONS AND COMPARISON WITH RELATED TECHNIQUES [J].
BUENKER, RJ ;
PEYERIMHOFF, SD ;
BUTSCHER, W .
MOLECULAR PHYSICS, 1978, 35 (03) :771-791
[9]   SELF-CONSISTENT PSEUDOPOTENTIAL CALCULATION OF THE ELECTRONIC-STRUCTURE OF PDH AND PD4H [J].
CHAN, CT ;
LOUIE, SG .
PHYSICAL REVIEW B, 1983, 27 (06) :3325-3337
[10]   ADSORPTION OF HYDROGEN ON PALLADIUM SINGLE-CRYSTAL SURFACES [J].
CONRAD, H ;
ERTL, G ;
LATTA, EE .
SURFACE SCIENCE, 1974, 41 (02) :435-446