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Pople, Sir John Anthony, 1925-2004, British computational chemist. Trained as a mathematician at Cambridge (B.A. 1946, Ph.D. 1951), he worked at Cambridge (1951-58) and England's National Physical Laboratory (1958-64) then lived in the United States where he taught at Carnegie-Mellon Univ. (1964-93) and Northwestern Univ. (1993-2004). During the 1960s he first developed a computer program that modeled the properties and activity of molecules in chemical reactions, and in 1970 the Gaussian-70 computational chemistry program was published. Pople shared the 1998 Nobel Prize in chemistry with Walter Kohn for the development of methods that permit chemists to analyze theoretically the properties of molecules and chemical reactions. He was knighted in 2003.

The Columbia Electronic Encyclopedia Copyright © 2004.

Licensed from Columbia University Press

Licensed from Columbia University Press

Sir John Anthony Pople, FRS, (October 31, 1925 – March 15, 2004) was a theoretical chemist. Born in Burnham on Sea, Somerset, England, he attended Bristol Grammar School. He won a scholarship to Trinity College, Cambridge in 1943. He received his B. A. in 1946. Between 1945 and 1947 he work at the Bristol Aeroplane Company. He then returned to Cambridge University and was awarded his doctorate degree in mathematics in 1951. He moved to the United States of America in 1964, where he lived the rest of his life, though he retained British citizenship. Pople considered himself more of a mathematician than a chemist, but theoretical chemists consider him one of the most important of their number.
## Major scientific contributions

### Statistical mechanics of water

### Nuclear magnetic resonance

### Semi-Empirical Theory

### Ab Initio Electronic Structure Theory

He pioneered the development of more sophisticated computational methods, called ab initio quantum chemistry methods, that use basis sets of either Slater type orbitals or Gaussian orbitals to model the wave function. While in the early days these calculations were extremely expensive to perform, the advent of high speed microprocessors has made them much more feasible today. He was instrumental in the development of one of the most widely used computational chemistry packages, the "GAUSSIAN"(tm) suite of programs, including coauthorship of the first version, Gaussian 70. One of his most important original contributions is the concept of a model chemistry whereby a method is rigorous evaluated across a range of molecules. He instigated the quantum chemistry composite methods such as Gaussian-1 (G1) and Gaussian-2 (G2). He was a founder of the Q-Chem computational chemistry program.
## Career and honours

## Trivia

## References

## External links

His scientific contributions are in four different areas:

His early paper on the statistical mechanics of water, according to Michael J. Frisch, "remained the standard for many years. This was his thesis topic for his Ph D at Cambridge supervised by John Lennard-Jones.

In the early days of nuclear magnetic resonance he studied the underlying theory and coauthored a text book.

He made major contributions to the theory of approximate molecular orbital (MO) calculations, starting with one identical to the one developed by Rudolph Pariser and Robert G. Parr on pi electron systems, and now called the Pariser-Parr-Pople method. Subsequently, he developed the methods of Complete Neglect of Differential Overlap (CNDO) (in 1965) and Intermediate Neglect of Differential Overlap (INDO) for approximate MO calculations on three-dimensional molecules, and other developments in computational chemistry. He coauthored a book on these methods with David Beveridge.

After obtaining his Ph D, he was a research fellow at Trinity College, Cambridge and then from 1954 a lecturer in the mathematics faculty at Cambridge. In 1958, he moved to the National Physical Laboratory, near London as head of the new basics physics division. In 1964 he moved to Carnegie Mellon University in Pittsburgh, Pennsylvania, where he had experienced a sabbatical in 1961 to 1962. In 1993 he moved to Northwestern University in Evanston, Illinois where he was Board of Trustees Professor of Chemistry until his death.

He received the Nobel Prize in Chemistry in 1998. He was made a fellow of the Royal Society in 1961. He was made a Knight Commander (KBE) of the Order of the British Empire in 2003. He was a founding member of the International Academy of Quantum Molecular Science.

- An IT room and a scholarship are named after him at Bristol Grammar School.
- He was once denied membership in the American Chemical Society, as he held no degrees in chemistry.

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This article is licensed under the GNU Free Documentation License.

Last updated on Wednesday October 08, 2008 at 17:58:00 PDT (GMT -0700)

View this article at Wikipedia.org - Edit this article at Wikipedia.org - Donate to the Wikimedia Foundation

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