IBM Simulates Reactions
Chemical & Engineering News · 1968
An unorthodox approach to theoretical chemistry is being taken by scientists at IBM's research laboratory in San Jose, Calif. There, chemical reactions are being simulated on a System 360/Model 65 computer with a high degree of success. "Scientists now may be able to learn more from computer simulation of a chemical reaction than from a real experiment," says IBM's Dr. Enrico Clementi, who has headed the work. Dr. Clementi described the computer experiments at an IBM-sponsored scientific symposium in Yorktown Heights, N.Y. In the computer simulation, mathematical descriptions of each atom are complete, down to the electrons spinning around the nuclei. A quantum mechanics approach is used. An important simplification, Dr. Clementi says, is to consider the reacting atoms or molecules as parts of a system. This, he points out, overcomes any difficulties that would arise from the classical approach of considering the molecules as separate entities. In this way, the reaction simulation ...