Sir John Pople, Gaussian Code, and Complex Chemical Reactions

Resources with Additional Information

Sir John A. Pople
Courtesy of
Northwestern University

Sir John A. Pople [was] a mathematician who became a chemist and won a Nobel Prize in 1998 for a computer tool that describes the dance of molecules in chemical reactions … . 

Dr. Pople was among the first to realize the potential of computers in chemistry.

The behavior of all molecules is defined by the Schrödinger equation, the fundamental formula of quantum mechanics. But the equation is impossible to solve exactly except in the simplest cases.

In the 1960's, Dr. Pople developed methods for calculating approximate solutions, determining the orbits of electrons zipping around molecules. From the electron orbits, the computer program predicts properties of the molecules, including whether they are stable, which colors of light they will absorb or emit, and the pace of chemical reactions.

The work culminated in a program, Gaussian-70, published in 1970. That program and succeeding versions have become a common tool for chemists. …

[Pople graduated] with a bachelor's degree in mathematics from Cambridge University in 1946. He completed his doctoral degree at Cambridge in 1951 … .

… [I]n 1964 he became a professor of chemistry at the Carnegie Institute of Technology, now part of Carnegie-Mellon University. In 1993 he moved to Northwestern University.

Edited excerpts from Sir John A. Pople, 78, Who Won Nobel Chemistry Prize, Dies, The New York Times


Resources with Additional Information

Additional information about John A. Pople and his research is available in full-text documents and on the Web.


GAUSSIAN 76: An ab initio Molecular Orbital Program; DOE Technical Report Download Adobe PDF Reader; 1978

Nobel Lecture:  Quantum Chemical Models; Reviews of Modern Physics, Volume 71, Issue 5: 1267-1274, October 1, 1999


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