ELECTRONIC-STRUCTURE AND REACTIVITY OF THE TRANSITION-METAL LITHIDES SCLI, CULI AND PDLI

被引:15
作者
BECKMANN, HO
PACCHIONI, G
JEUNG, GH
机构
关键词
D O I
10.1016/0009-2614(85)80197-4
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:423 / 428
页数:6
相关论文
共 25 条
[1]  
[Anonymous], 1971, ATOMIC ENERGY LEVELS
[2]   NON-EMPIRICAL PSEUDOPOTENTIALS FOR MOLECULAR CALCULATIONS .1. PSIBMOL ALGORITHM AND TEST CALCULATIONS [J].
BARTHELAT, JC ;
DURAND, P ;
SERAFINI, A .
MOLECULAR PHYSICS, 1977, 33 (01) :159-180
[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]   ALKALI-PROMOTED GAS-ADSORPTION AND SURFACE-REACTIONS ON METALS [J].
BONZEL, HP .
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 1984, 2 (02) :866-872
[5]   INDIVIDUALIZED CONFIGURATION SELECTION IN CI CALCULATIONS WITH SUBSEQUENT ENERGY EXTRAPOLATION [J].
BUENKER, RJ ;
PEYERIMH.SD .
THEORETICA CHIMICA ACTA, 1974, 35 (01) :33-58
[6]   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
[7]   THE COADSORPTION OF POTASSIUM AND CO ON THE PT(111) CRYSTAL-SURFACE - A TDS, HREELS AND UPS STUDY [J].
CROWELL, JE ;
GARFUNKEL, EL ;
SOMORJAI, GA .
SURFACE SCIENCE, 1982, 121 (02) :303-320
[8]  
DUNNING TH, 1977, METHODS ELECTRONIC S
[9]   THEORETICAL METHOD TO DETERMINE ATOMIC PSEUDOPOTENTIALS FOR ELECTRONIC-STRUCTURE CALCULATIONS OF MOLECULES AND SOLIDS [J].
DURAND, P ;
BARTHELAT, JC .
THEORETICA CHIMICA ACTA, 1975, 38 (04) :283-302
[10]   ROLE OF POTASSIUM IN THE CATALYTIC SYNTHESIS OF AMMONIA [J].
ERTL, G ;
WEISS, M ;
LEE, SB .
CHEMICAL PHYSICS LETTERS, 1979, 60 (03) :391-394