Theoretical Studies of Metal Aggregates and Organometallic Complexes Relevant to Catalysis.

摘要

Theoretical studies of small transition-metal aggregates and transition-metal complexes having organic (C2H4) and inorganic (CO) ligands are discussed. The calculations employ the self-consistent field X alpha scattered-wave (SCF-X alpha-SW) approach to molecular orbital theory. As a result of these model calculations, a preliminary discussion is given of: (a) a possible interpretation of the effect of metal particle size in heterogeneous catalysis and (b) and interpretation of UV photoemission studies for C2H4 and CO chemisorbed on nickel. (Author)