SMALL AL CLUSTERS .1. THE EFFECT OF BASIS SET AND CORRELATION ON THE GEOMETRY OF SMALL AL CLUSTERS

被引:42
作者
BAUSCHLICHER, CW
PETTERSSON, LGM
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D O I
10.1063/1.453146
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 ;
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页码:2198 / 2204
页数:7
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[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]   PRINCIPLES FOR A DIRECT SCF APPROACH TO LCAO-MO ABINITIO CALCULATIONS [J].
ALMLOF, J ;
FAEGRI, K ;
KORSELL, K .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (03) :385-399
[3]   CLUSTER PROPERTIES - ABINITIO THEORETICAL-STUDIES OF ALKALI AND ALKALINE-EARTH CLUSTERS [J].
BAGUS, PS ;
NELIN, CJ ;
BAUSCHLICHER, CW .
SURFACE SCIENCE, 1985, 156 (JUN) :615-622
[4]   MODEL STUDY IN CHEMISORPTION - MOLECULAR-ORBITAL CLUSTER THEORY FOR ATOMIC-HYDROGEN ON BE(0001) [J].
BAUSCHLICHER, CW ;
BAGUS, PS ;
SCHAEFER, HF .
IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 1978, 22 (03) :213-234
[5]   THE STRUCTURE OF SMALL METAL-CLUSTERS [J].
BAUSCHLICHER, CW ;
PETTERSSON, LGM .
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (04) :2226-2232
[6]   ON HYBRIDIZATION AND BONDING IN THE ALKALINE-EARTHS - BE, MG, AND CA [J].
BAUSCHLICHER, CW ;
BAGUS, PS ;
COX, BN .
JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (08) :4032-4038
[8]  
BAUSCHLICHER CW, UNPUB
[9]   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
[10]   ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .1. [J].
BONIFACIC, V ;
HUZINAGA, S .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (07) :2779-2786