MASSACHUSETTS INST OF TECH CAMBRIDGE DEPT OF MATERIALS SCIENCE AND ENGINEERING
In this paper, we point out a number of important similarities among the chemical e.g., catalytic properties of transition-metal surfaces, organo-metallic molecular complexes, and metalloenzymes, based on the electronic structures of such systems as calculated by the self-consistent-field X-alpha scattered-wave SCF-X sub alpha-SW molecular-orbital method. The concept of spin-orbital electronegativity is introduced as an approximate index of surface reactivity and catalytic activity as functions of composition, structure, and molecular environment. Author
Paper presented at International Summer Institute in Surface Science (3rd).