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From: "Peter_McCrae" <>
Subject: POPLE: John Antony Pople--d.app.mar/2004>UK
Date: Tue, 23 May 2006 11:13:06 +0100

Sir John Pople
(Filed: 18/03/2004)
The telegraph.co.uk



Mathematician who won a Nobel prize for a computer program which elucidates
chemical processes.


Sir John Pople, who died on Monday aged 78, won (with Walter Kohn) the 1998
Nobel Prize in Chemistry for his development of computational methods in
quantum chemistry; which have enabled scientists to calculate the bonding of
atoms in solids and molecules.

By 1930, physicists were aware of the quantum mechanical equations governing
systems of many electrons, but were incapable of solving them exactly in any
but the simplest cases.

In 1964 Walter Kohn showed that the electronic ground state energy of a
molecule depends only on the spatially varying density of electrons and does
not require knowing the details of individual electron trajectories.

Later, using Schrodinger's fundamental laws of quantum mechanics, Pople
developed a computer program called Gaussian which, when provided with
particulars of a molecule or a chemical reaction, describes the properties
of that molecule or how a chemical reaction may take place.

In the 1990s, a refinement, called DFT, further improved the program's
accuracy and speed.

In effect, Kohn and Pople created the new discipline of quantum chemistry,
providing insights into why chemicals react with each other, whether in a
living cell or an industrial plant.

Today, Pople's computer program is used to investigate a wide variety of
problems and processes, including the structure of crystals, the chemical
make-up of interstellar matter, why chemicals disrupt the ozone layer, the
dynamics of chemical reactions and the chemical interactions of drugs.

John Anthony Pople was born on October 31 1925 at Burnham-on-Sea, Somerset;
his father owned a men's clothing shop. His mother came from a farming
background and, as small children, John and his younger brother spent much
time staying on farms.

Although none of his family had been to university, his parents were
ambitious for their children and John was educated at Bristol Grammar
School, where, aged 12, he developed an intense interest in algebra. After
finding a discarded textbook on calculus, he taught himself virtually the
whole of the secondary school curriculum.

He kept this achievement a secret, not wanting to appear too clever, and
deliberately introduced errors into his school work. But one day, challenged
by an unusually difficult mathematics test, he succumbed to temptation and
turned in a perfect paper. His astonished parents were immediately summoned
by an equally astonished headmaster who informed them of his intention to
prepare young John for a Mathematics scholarship to Cambridge. He duly
arrived at Trinity College in 1943.

He completed his degree in two years, just as the European war was ending.
Forced to leave Cambridge to make way for an expected flood of
ex-servicemen, he took an unsatisfactory job with the Bristol Aeroplane
Company, where he spent much of his time pestering government offices for
permission to return to Cambridge.

In 1947, he received a letter informing him that an unexpectedly large
number of students had failed their exams and a few places were available.
He returned to Trinity to begin a career in mathematical science.

It was an exciting period in Cambridge science and Pople took courses in as
many branches of theoretical science as he could manage, including quantum
mechanics, fluid dynamics, cosmology and statistical mechanics.

At the same time, he decided to learn the piano and rented an instrument for
the college attic in which he lived, which happened to be adjacent to rooms
occupied by Ludwig Wittgenstein. It was probably his musical efforts, Pople
surmised, that persuaded the philosopher to leave Cambridge for good.

Pople soon developed an interest in the theory of liquids and, after
graduating, became a research student of Sir John Lennard-Jones, taking his
doctorate in the properties of the water molecule. He became a research
fellow at Trinity and then a lecturer in the Mathematics faculty from 1954
to 1958.

By the early 1950s he had become interested in developing mathematical
models for simulating chemical processes, and also developed an interest in
nuclear magnetic resonance, then emerging as a technique for studying
molecular structure. In the mid-1950s, he spent two summers at the National
Research Council in Ottawa, where he wrote High Resolution Nuclear Magnetic
Resonance (1959).

But, by 1958 he had become dissatisfied with his mathematics teaching post
at Cambridge since he had moved on to practical science. He decided to
accept a post as head of the new Basic Physics Division at the National
Physical Laboratory near London, but the job involved too much
administration for Pople's liking and he began looking around for another
position.

In 1964, after much soul-searching and with many regrets, he decided that
America offered better opportunities and accepted a position as professor of
Chemical Physics at the Carnegie Institute of Technology in Pittsburg, a
move which inspired the newspaper headline "Another brain down the drain".

It was at Pittsburg that he returned to his interest in the mathematical
modelling of chemical processes and began his work on the Gaussian computer
program, which was first published in 1970.

In 1967 Carnegie Tech and the Mellon Institute merged to become Carnegie
Mellon University, and Pople remained on the faculty there until 1993. In
1986 he also took an adjunct professorship at Northwestern University and
became a full member of the faculty in 1993.

John Pople was elected a Fellow of the Royal Society in 1961 and was
appointed KBE in 2003.

He married, in 1952, Joy Bowers, with whom he had three sons and a daughter.

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