John Anthony Pople


Born: 31 October 1925 in Burnham-on-Sea, Somerset, England
Died: 15 March 2004 in Chicago, Illinois, USA


John Pople's father, Herbert Keith Pople (known as Keith), owned a clothes shop in Burnham-on-Sea, a seaside resort on the south side of the Bristol Channel across the water from Cardiff. Keith Pople's grandfather James had come to Burnham-on-Sea in the 1850s and set up a number of businesses in the town which eventually were taken over by his children. Keith's father Herbert Pratt Pople owned the clothes outfitters shop, founded in 1857, until the end of World War I when Keith took over the business. Keith married Mary Frances Jones, the daughter of a farmer. She had been a private tutor to the children of a well-off family before serving as an army librarian during World War I. Keith and Mary Pople were ambitious for their two sons, John and his younger brother Donald, and after their education in a primary school in Burnham-on-Sea would have wanted to send them to a good preparatory school in the town. However, the school's admission policy did not allow the children of shopkeepers to be educated there, and no other school was considered satisfactory by John's parents. Therefore, in the spring of 1936, when he was ten years old, John was sent to Bristol Grammar School.

The first arrangement was for John to be a boarder at Bristol Grammar School during the week but return home by train each weekend. After trying this for a while he persuaded his parents to allow him and his brother Donald to commute from home each day meaning they had a journey of two miles by bicycle, twenty-five miles by train and one mile on foot. He writes [9]:-

I continued to do this during the early part of the war, a challenging experience during the many air attacks on Bristol. Often, we had to wend our way past burning buildings and around unexploded bombs on the way to school in the morning. Many classes had to be held in damp concrete shelters under the playing fields. In spite of all these difficulties, the school staff coped well and I received a superb education.

From about the age of twelve, Pople became fascinated by mathematics. He read about the differential and integral calculus, teaching himself how to solve differential equations. He kept his interest secret from his parents and teachers for two or three years, and tried not to look too good in the mathematics classes by deliberately making errors. When a new mathematics teacher came to Bristol Grammar School and started to stretch the pupils, Pople gave up his habit of making deliberate errors and showed his exceptional abilities. He was encouraged to spend his final two years at the school preparing for the Cambridge University scholarship examinations. He concentrated on mathematics and physics and was given excellent tutoring in both subjects at Bristol Grammar School. Rather surprisingly he dropped chemistry - this is surprising since he later won the Nobel Prize for Chemistry!. He took the scholarship examinations at Trinity College Cambridge both in 1942 and 1943, and entered the university in October 1943.

At this time World War II was taking place but young men who wanted to study mathematics, science or medicine were allowed to take a two year university degree before undertaking war work. Pople did study mathematics at Cambridge for two years but by the time he took the examinations for Part II of the Mathematics Tripos in May 1945 the war was coming to an end. One might have thought that this would mean that he could continue his studies at Cambridge but this was not the case. Men were returning from military service who had not had the opportunity for university study and an effort was made to make as many places available as possible. As a consequence Pople had to leave Cambridge in 1945 and take up employment. He got a job with the Bristol Airplane Company which he found boring but changing employment had been made illegal so he had no option but to remain there. He tried hard to obtain permission to return to his studies at Cambridge but, rather than pure mathematics which had been his first love, he now wanted to concentrate on applications of mathematics.

Cambridge in 1947 was a very different place from the one he had left about two and a half years earlier. It was crowded with students, mostly married in their late twenties. It was also more vigorous with many professors who had been employed in the war effort earlier, now back in post. During 1947-48 Pople took courses on quantum mechanics, taught by Paul Dirac, fluid dynamics, cosmology and statistical mechanics, taught by Fred Hoyle. He looked for areas of science where he could apply his mathematical skills, and asked Fred Hoyle if he would be his thesis advisor. This did not work out so he next asked John Lennard-Jones who was giving a course on molecular orbital theory. After taking the Part III examinations of the Mathematical Tripos in June 1948, he began undertaking research with Lennard-Jones. He was awarded the Mayhew Prize in 1948.

In late 1947, Pople began to learn to play the piano. His room in Trinity College was adjacent to that of Ludwig Wittgenstein. Pople writes [9]:-

There is some evidence that my musical efforts distracted him so much that he left Cambridge shortly thereafter.

In 1948 he began to take piano lessons from a professional teacher Joy Cynthia Bowers. Joy was to become his wife, and they were married in Great St Mary's Church, Cambridge in 1952; they had three sons Adrian, Mark, and Andrew and a daughter Hilary. By the time of his marriage, Pople had won a Smith Prize, completed his doctoral thesis Lone Pair Electrons (1951) and become a fellow of Trinity (1951). He had published his first paper, a joint work with Lennard-Jones entitled The molecular orbital theory of chemical valency. IV. The significance of equivalent orbitals which appeared in the Proceedings of the Royal Society in 1950. His second paper, of which he was the sole author, The molecular orbital theory of chemical valency. V. The structure of water and similar molecules, was published in the same Proceedings also in 1950. After this stage in his career, he writes [9]:-

I was able to relax a bit and formulate a more general philosophy for future research in chemistry. The general plan of developing mathematical models for simulating a whole chemistry was formulated, at least in principle, some time late in 1952.

Pople was appointed as a Lecturer in Mathematics at Cambridge in 1954, a position he held until 1958. During this period he spent the summers of 1956 and 1957 at the National Research Council in Ottawa, Canada, working on the theoretical background of nuclear magnetic resonance. This led to the monograph High Resolution Nuclear Magnetic Resonance written jointly with W G Schneider and H J Bernstein. In a review of this book, M J Stephen writes:-

Nuclear magnetic resonance is a new and rapidly developing field in chemistry and this excellent book appears at a very appropriate time. Approximately the first half of the book ... is devoted to theoretical principles and experimental methods and the authors have achieved a comprehensive and yet simple account of what can be a difficult subject. ... The second half of the book is concerned with applications of the magnetic resonance technique in chemistry. The authors provide a lucid account of a wide variety of topics including molecular structure, internal rotation, hydrogen bonding, solvent effects, tautomerism and exchange effects.

During the years 1954 to 1958, Pople was teaching mathematics at Cambridge but undertaking research in mathematical applications to chemistry. This he began to find somewhat unsatisfactory feeling that his failure to keep up with the latest developments in pure mathematics was affecting his teaching. This prompted him to accept an appointment in 1958 as Superintendent of the Basics Physics Division at the National Physical Laboratory near London. This did not turn out as well as he had hoped since the heavy administrative burden meant that his time for research was much more limited than he would have wished. He spent a sabbatical year 1961-2 at the Carnegie Institute of Technology in Pittsburgh [9]:-

... we had a delightful year, travelling as a family over much of the eastern part of the U.S.A. During this period, I made up my mind to abandon my administrative job and seek an opportunity to devote as much time as possible to chemical research. I was approaching the age of forty, with a substantial publication record, but had not yet held any position in a chemistry department.

His first appointment to a Chemistry Department was in 1964 when he left the National Physical Laboratory to take up an appointment as Professor of Chemical Physics at Carnegie Mellon University in Pittsburgh. It was here that he carried out the work which led to the award of the Nobel Prize for Chemistry in 1998. He describes the beginning of that work, which involved returning to the problems of electronic structure he had thought about many years earlier, in [1]:-

My research in quantum chemistry after I moved to the U.S. was initially what was called semi-empirical methods which was making multiple approximations so you could immediately apply things to large systems. Then I turned from that to essentially taking a certain approximation and then doing the calculation properly and calculating all the integrals and so forth and not leaving anything out. That began about 1967. There were already programs available at that time of this general kind. So our program started from that and we began essentially stripping them down and rebuilding them in a form which would be much more efficient, and therefore available for computations on much larger systems than had been possible before that.

His computer program called Gaussian-70 allowed researchers to study chemical reactions without the use of a laboratory. Its applications are extremely broad, from pharmaceutical companies testing new drugs to astronomers studying the molecular composition of interstellar matter. Another vital use is the study of how the ozone layer, which protects us from ultra-violet radiation from the sun, is affected by chemicals we release into the atmosphere. The Press Release for his award of the Nobel Prize for Chemistry in 1998 states the reasons for the award [11]:-

John Pople is rewarded for developing computational methods making possible the theoretical study of molecules, their properties and how they act together in chemical reactions. These methods are based on the fundamental laws of quantum mechanics as defined by, among others, the physicist E Schrödinger. A computer is fed with particulars of a molecule or a chemical reaction and the output is a description of the properties of that molecule or how a chemical reaction may take place. The result is often used to illustrate or explain the results of different kinds of experiment. Pople made his computational technics easily accessible to researchers by designing the GAUSSIAN computer program. The first version was published in 1970. The program has since been developed and is now used by thousands of chemists in universities and commercial companies the world over.

We should fill in the remaining details of Pople's career. At Carnegie Mellon University he was named John Christian Warner University Professor of Natural Sciences and continued to hold this chair 1993. From 1986 to 1993 he was also Adjunct Professor of Chemistry at Northwestern University and in 1993 he moved to Evanston, Illinois, where he was appointed Board of Trustees Professor of Chemistry at Northwestern University. He retained this position until his death. He died from liver cancer two years after his wife Joy had died from cancer.

Pople received many honours for his remarkable achievements in addition to the Nobel Prize mentioned above. He received the Marlow Medal from the Faraday Society in 1958, the Pauling Award in 1977, the Davy Medal from the Royal Society in 1988, the Wolf Prize in Chemistry in 1991, and the Award for Computers in Chemistry from the American Chemical Society. He also received the Irving Langmuir Award in Chemical Physics from the American Chemical Society in 1970, the Harrison Howe Award from the American Chemical Society in 1971, the Gilbert Newton Lewis Award from the American Chemical Society in 1973, the U.S. Senior Scientist Award of the Humboldt Foundation in 1981, the G Willard Wheland Award from the University of Chicago in 1981, the Evans Award from Ohio State University in 1982, the Oesper Award from the University of Cincinnati in 1984, and the SGI Cray Leadership Award for Breakthrough Science in 1998. He was elected to a fellowship of the Royal Society of London in 1961, the American Physical Society, the American Academy of Arts and Sciences in 1971, and was elected a Foreign Associate of the US National Academy of Sciences and a Corresponding Member of the Australian Academy of Science in 1993. He received a knighthood in the New Year's Honours List in 2003.

Finally let us give an extract from Pople's advice on how to approach research [1]:-

When I first started doing science I was fascinated by the idea that if one started science all over again, or one started science in a community which was disconnected from the current civilization, would the same concepts come out? Would we look at the universe in terms of atoms and electrons and so forth? Would it be completely different? As a 12-year-old child, one does odd things. I actually decided that I would attempt to do this myself and not listen to the teacher and see if I could formulate things myself. It didn't last very long of course. I didn't get very far. I did have this concept that you should think independently before reading everything that is already know. You may come up with something fresh.

Article by: J J O'Connor and E F Robertson

July 2009


MacTutor History of Mathematics
[http://www-history.mcs.st-andrews.ac.uk/Biographies/Pople.html]