Peter Debye Award In Physical Chemistry

Sponsored by E. I. du Pont de Nemours & Co.

As a budding chemist in second grade, Henry F. Schaefer III quickly tired of the experiments outlined in the instructions of his chemistry set. When he asked his father where he might find more chemicals, he was directed to the nearby town of Solvay, N.Y., home of a soda ash production plant and other industrial facilities. Schaefer would bike over and pick out chemicals from a refuse pile. He was particularly fascinated by colorful substances.

Schaefer went on to major in chemistry at Massachusetts Institute of Technology. Despite his grade-school practice, he turned out to be less than gifted in the laboratory, he says. After one of his sophomore organic chemistry experiments exploded—the lab was damaged but no one was hurt—then-MIT professor George M. Whitesides asked, “Have you ever considered theoretical chemistry?” Schaefer recalls.

Schaefer hadn’t, but he learned quickly that theoretical chemistry was free of odors and explosions. Taking physics and graduate physical chemistry courses would also earn him exemptions from additional organic and analytical chemistry labs. After finishing at MIT, he went on to graduate study of the hyperfine structure of energy levels in single atoms and potential energy curves for O₂ with Frank Harris at Stanford University.

Schaefer subsequently took a faculty position at the University of California, Berkeley, where he had a joint appointment at Lawrence Berkeley National Laboratory. In 1987, Schaefer moved to the University of Georgia, where he is now the Graham Perdue Professor of Chemistry and director of the school’s Center for Computational Chemistry.

“When professor Schaefer began applying state-of-the-art theoretical methods in the treatment of chemical systems, quantum chemistry was widely regarded as an exotic field with little practical ­importance,” says Richard J. Saykally, a chemistry professor at UC Berkeley. Schaefer’s work demonstrated, however, “that state-of-the-art computational quantum chemistry can provide quantitatively accurate results, thus opening entirely new perspectives and opportunities not only to theory but also to experimental studies in chemistry,” Saykally adds.

Schaefer’s career overall reflects “boundless creativity and curiosity, extraordinary theoretical prowess, and an unlimited drive to produce outstanding science,” says Martin Quack, a chemistry professor at the Swiss Federal Institute of Technology, Zurich.

Schaefer’s theoretical advances essentially boil down to figuring out ways to solve the Schrödinger equation that “are easy to tackle computationally,” Schaefer says. To do that, “you end up doing a lot of new theory, which takes the old theory in directions nobody would have ever thought of except for the fact that they’re much more tractable computationally.” Over time, theoretical advances have allowed him and colleagues to study ever more complex polyatomic molecules.

In many cases, Schaefer’s work contradicted experimental results, at least initially. A classic example involved the structure of methylene. In 1970, Schaefer and Charles F. Bender followed in the footsteps of S. Francis Boys and predicted a bent structure for methylene, challenging experimentalists’ conclusion that it was linear. Spectroscopic experiments ultimately proved the theorists correct—about methylene as well as more than 150 other molecules.

Schaefer, 69, will present the award address before the Division of Physical Chemistry.