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coolrainbow

木虫 (著名写手)

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专业: 理论和计算化学

[交流] 【调查】应该纪念一下J. A. Pople了

John Pople died on March 15, 2004

这是Pople的一个传记吧。想当年，正是Pople把量子化学从“black days”挽救了出来，从而造就了化学中这么一门极其有特色的学科，Pople的经历不能为每个人所复制，但是也能给大家提供点经验吧

My early life was spent in Burnham-on-Sea, Somerset, a small seaside resort
town (population around 5000) on the west coast of England. I was born on
October 31, 1925 and lived there with my parents until shortly after the end of
the Second World War in 1946. No member of my family was involved in any
scientific or technical activity. Indeed, I was the first to attend a university.

My father, Keith Pople, owned the principal men's clothing store in Burnham. In
addition to selling clothes in the shop, he used to drive around the
surrounding countryside with a car full of clothes for people in remote farms
and villages. He was resourceful and made a fair income, considering the
economic difficulties during the depression of the 1930s. My great-grandfather
had come to Burnham around 1850 and set up a number of local businesses. He had
a large family and these were split up among his children. As a result, I had
relatives in many of the other businesses in the town. My grandfather inherited
the clothing shop and this passed to my father when he returned from the army
at end of the First World War.
My mother, Mary Jones, came from a farming background. Her father had moved
from Shropshire as a young man and had farmed near Bath for most of his life. I
suspect that he would have preferred to be a teacher, for he had a large
collection of books and encyclopedias. He wanted my mother to be a
schoolteacher, but this did not happen. Instead, she became a tutor to children
in a rich family and, later, a librarian in the army during the first war. Most
of her relatives were farmers in various parts of Somerset and Wiltshire so, as
small children, my younger brother and I spent much time staying on farms.
Both of my parents were ambitious for their children; from an early age I was
told that I was expected to do more than continue to run a small business in
this small town. Education was important and seen as a way of moving forward.
However, difficulties arose in the choice of school. There was a good
preparatory school in Burnham but, as part of the complex English class system,
it was not open to children of retail tradesmen, even if they could afford the
fees. The available alternative was unsatisfactory and my parents must have
agonized over what to do. Eventually, they decided to send us to Bristol
Grammar School (BGS) in the nearest big city thirty miles away. BGS was the
prime day school for boys, catering mainly to middle class families resident in
the city, although it received a government grant for accepting about thirty
boys a year from the state elementary schools. I went there in the spring of
1936 at the age of ten. Some arrangement had to be made for boarding and I used
to return home by train each weekend. This I found unappealing and eventually I
persuaded my parents to allow me to commute daily - two miles by bicycle,
twenty-five miles by train and one mile on foot. 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.
At the age of twelve, I developed an intense interest in mathematics. On
exposure to algebra, I was fascinated by simultaneous equations and rapidly
read ahead of the class to the end of the book. I found a discarded textbook on
calculus in a wastebasket and read it from cover to cover. Within a year, I was
familiar with most of the normal school mathematical curriculum. I even started
some research projects, formulating the theory of permutations in response to a
challenge about the number of possible batting orders of the eleven players in
a cricket team. For a very short time, I thought this to be original work but
was mortified to find n! described in a textbook. I then attempted to extend n!
to fractional numbers by various interpolation schemes. Despite a lot of
effort, this project was ultimately unsuccessful; I was angry with myself when
I learned of Euler's solution some years later. However, these early
experiences were valuable in formulating an attitude of persistence in
research.
All this mathematical activity was kept secret. My parents did not comprehend
what I was doing and, in class, I often introduced deliberate errors in my
exercises to avoid giving an impression of being too clever. My grades outside
of mathematics and science were undistinguished so I usually ended up several
places down in the monthly class order. This all changed suddenly three years
later when the new senior mathematics teacher, R.C. Lyness, decided to
challenge the class with an unusually difficult test. I succumbed to temptation
and turned in a perfect paper, with multiple solutions to many of the problems.
Shortly afterwards, my parents and I were summoned to a special conference with
the headmaster at which it was decided that I should be prepared for a
scholarship in mathematics at Cambridge University. During the remaining two
years at BGS, I received intense personal coaching from Lyness and the senior
physics master, T.A. Morris. Both were outstanding teachers. The school, like
many others in Britain, attached great importance to the placement of students
at Oxford or Cambridge. Most such awards were in the classics and I think that
the mathematics and science staff were very anxious to compete. Ironically,
during the last two years at BGS, I abandoned chemistry to concentrate on
mathematics and physics. In 1942, I travelled to Cambridge to take the
scholarship examination at Trinity College, received an award and entered the
university in October 1943.
In the middle of the war, most young men of my age were inducted into the armed
forces at the age of seventeen. However, a small group of students in
mathematics, science and medicine was permitted to attend university before
taking part in wartime research projects such as radar, nuclear explosives,
code-breaking and the like. This was a highly successful project and many of my
predecessors in earlier years made important contributions to the war effort.
The plan was to complete all degree courses in only two years, followed by
secondment to a government research establishment. In my case, I completed Part
II of the mathematical tripos in May 1945, just as the European war was ending.
In fact, it was hard to concentrate on the examinations because of the noisy
celebrations going on in the streets outside. The government no longer had need
for my services and the university was under great pressure to make room for
the deluge of exservicemen as they were demobilized from the armed forces. So,
I had to leave Cambridge and take up industrial employment for a period. This
was with the Bristol Aeroplane Company, close to where I had attended school.
There was little to do there and I had a period of enforced idleness as
changing employment was illegal at the time (part of the obsession for a
planned economy in postwar Britain).
In 1945, I had little idea of what my future career might be. My interest in
pure mathematics began to wane; after toying with several ideas, I finally
resolved to use my mathematical skills in some branch of science. The choice of
a particular field was postponed, so I devoted much of my time to pestering
government offices for permission to return to Cambridge and resume my studies.
In the late summer of 1947, I finally received a letter informing me that an
unexpectedly large number of students had failed their examinations and a few
places were available. So, in October 1947, I returned to Cambridge to begin a
career in mathematical science.
Cambridge in 1947 had greatly changed since 1943. The university was crowded
with students in their late twenties who had spent many years away at the war.
In addition, the lectures were given by the younger generation who had also
been away on research projects. There was a general air of excitement as these
people turned their attention to new scientific challenges. I remained as a
mathematics student but spent the academic year 1947-8 taking courses in as
many branches of theoretical science as I could manage. These included quantum
mechanics (taught in part by Dirac), fluid dynamics, cosmology and statistical
mechanics. Most of the class opted for research in fundamental areas of physics
such as quantum electrodynamics which was an active field at the time. I felt
that challenging the likes of Einstein and Dirac was overambitious and decided
to seek a less crowded (and possibly easier) branch of science. I developed an
interest in the theory of liquids, particularly as the statistical mechanics of
this phase had received relatively little attention, compared with solids and
gases. I approached Fred Hoyle, who was giving the statistical mechanics
lectures (following the death of R.H. Fowler). However, his current interests
were in the fields of astrophysics and cosmology, which I found rather remote
from everyday experience. I next approached Sir John Lennard-Jones (LJ), who
had published important papers on a theory of liquids in 1937. He held the
chair of theoretical chemistry at Cambridge and was lecturing on molecular
orbital theory at the time. When I approached him, he told me that his
interests were currently in electronic structure but he would very possibly
return to liquid theory at some time. On this basis, we agreed that I would
become a research student with him for the following year. Thus, after the
examinations in June 1948, I began my career in theoretical chemistry at the
beginning of July. I had almost no chemical background, having last taken a
chemistry course at BGS at the age of fifteen. Other important events took
place in my life at this time. In late 1947, I was attempting to learn to play
the piano and rented an instrument for the attic in which I lived in the most
remote part of Trinity College. The neighbouring room was occupied by the
philosopher Ludwig Wittgenstein, who had retired to live in primitive and
undisturbed conditions in the same attic area. There is some evidence that my
musical efforts distracted him so much that he left Cambridge shortly
thereafter. In the following year, I sought out a professional teacher. The
young lady I contacted, Joy Bowers, subsequently became my wife. We were
married in Great St. Mary's Church, Cambridge in 1952, after a long courtship.
Like many other Laureates, I have benefit immeasurably from the love and
support of my wife and children. Life with a scientist who is often changing
jobs and is frequently away at meetings and on lecture tours is not easy.
Without a secure home base, I could not have made much progress. The next ten
years (1948-1958) were spent in Cambridge. I was a research student until 1951,
then a research fellow at Trinity College and finally a lecturer on the
Mathematics Faculty from 1954 to 1958. Cambridge was an extraordinarily active
place during that decade. I was a close observer of the remarkable developments
in molecular biology, leading up to the double helix papers of Watson and
Crick. At the same time, the X-ray group of Perutz and Kendrew (introduced to
the Cavendish Laboratory by Lawrence Bragg) were achieving the first definitive
structures of proteins. Elsewhere, Hoyle, Bondi and Gold were arguing their
case for a cosmology of continuous creation, ultimately disproved but
vigorously presented. Looking through the list of earlier Nobel laureates, I
note a large number with whom I became acquainted and with whom I interacted
during those years as they passed through Cambridge.
In the theoretical chemistry department, LJ was professor and Frank Boys
started as lecturer in September 1948. I began research with some studies of
the water molecule, examining the nature of the lone pairs of electrons. This
was an initial step towards a theory of hydrogen bonding between water
molecules and a preliminary, rather empirical study of the structure of liquid
water. This fulfilled my initial objective of dealing with properties of
liquids and gained me a Ph.D. and a research fellowship at Trinity College.
This highly competitive stage accomplished, 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. It is the
progress towards those early objectives that is the subject of my Nobel
lecture.

[ Last edited by coolrainbow on 2010-3-16 at 22:13 ]

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coolrainbow

木虫 (著名写手)

未来国家冻凉

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At that early date, of course, computational resources were limited to hand
calculators and very limited access to motorized electric machines. So my early
notes show attempts to simplify theories enough to turn them into practical
possibilities. The work paralleling studies of Pariser and Parr led to what
became known as PPP theory. This was not a complete model but rather one
applicable to systems with only one significant electron per atom. It did fit
the general form of conjugated hydrocarbons and achieved some notoriety. In
1953, Bob Parr came to Cambridge to spend a year with Frank Boys. We shared an
office and had many valuable discussions; he was to have a major influence on
my future. I talked about PPP theory when I began to speak at international
meetings in 1955.
In addition to the PPP work, I started theoretical work on other topics in
physical chemistry. I began supervision of research students in 1952, beginning
with David Buckingham, who completed a masterly thesis on properties of
compressed gases. He was the first of a long list of remarkably able and
dedicated students who have worked with me over the years. In 1954, LJ was
succeeded as professor of theoretical chemistry by Christopher Longuet-Higgins,
who was joined by Leslie Orgel shortly afterwards. I continued to spend a lot
of time in the chemistry department, although by then I had undertaken new
teaching responsibilities as a lecturer in mathematics. The department was
crowded and active in those years. Among the many visitors were Linus Pauling,
Robert Mulliken, Jack Kirkwood, Clemens Roothaan and Bill Schneider. Frank Boys
was also managing a lively group of students.
At the end of 1955, I developed an interest in nuclear magnetic resonance,
which was then emerging as a powerful technique for studying molecular
structure. At the urging of Bill Schneider, I agreed to spend two summers (1956
and 1957) at the National Research Council in Ottawa, Canada, working on the
theoretical background of NMR. This was extremely stimulating for, at that
time, we were measuring the spectra and interpreting the nuclear spin behaviour
of many standard chemicals for the first time. My time there with Bill and
Harold Bernstein led to a book, High Resolution Nuclear Magnetic Resonance,
which was well received. This area was the main emphasis of my research during
the final years in Cambridge.
By 1958, I had become dissatisfied with my mathematics teaching position at
Cambridge. I had clearly changed from being a mathematician to a practicing
scientist. Indeed, I was increasingly embarassed that I could no longer follow
some of the more modern branches of pure mathematics, in which my undergraduate
students were being examined. I therefore resolved to seek a new job with
greater scientific content. After some hesitation, I accepted a position as
head of the new Basics Physics Division at the National Physical Laboratory
near London. This involved direction of experimental work and a considerable
amount of administration. When I took the job, I hoped that the administrative
burden would not be large enough to interfere with my research programme.
Although I was given plenty of help, this turned out not to be so and I had a
rather fallow period while I was there.
In the spring of 1961, I organized an international conference in Oxford, along
with Charles Coulson and Christopher Longuet-Higgins. Bob Parr was an invited
speaker and, during a break, he urged me to come and spend a sabbatical year at
Carnegie Institute of Technology in Pittsburgh. This was an attractive
suggestion and I arranged to come for the academic year 1961-2 with my family.
By this time, Joy and I had three children and were expecting a fourth. We
arrived in September, accompanied by a charming young Swedish au pair,
Elisabeth Fahlvik. One of the most delightful side-effects of winning the Nobel
Prize is the opportunity to meet her again after a gap of over thirty-six
years.
By the time we arrived in Pittsburgh, Bob Parr had decided to leave for Johns
Hopkins University and he did, in fact, leave in January. Nevertheless, 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. When we
returned to England in June, 1962, it was not clear where we might go for there
were opportunities both in the U.K. and the U.S.A. Eventually, after much
debate, we decided to return to Pittsburgh in 1964. Leaving England was a
painful decision and we still have some regrets about it. However, at that
time, the research environment for theoretical chemistry was clearly better in
the U.S.
On my return to Pittsburgh, I resolved to go back to the fundamental problems
of electronic structure that I had contemplated abstractly many years earlier.
Prospects of really implementing model chemistries had improved because of the
emerging development of high-speed computers. I was late in recognizing the
role that computers, would play in the field – I should not have been, for
Frank Boys was continually urging the use of early machines back in Cambridge
days. However, by 1964, it was clear that the development of an efficient
computer code was one of the major tasks facing a practical theoretician and I
learned the trade with enthusiasm. Mellon Institute, where I had an adjunct
appointment, acquired a Control Data machine in 1966 and my group was able to
make rapid progress in the dingy deep basement of that classic building. In
1967, Carnegie Tech and Mellon Institute merged to become Carnegie-Mellon
University (CMU) and I remained on the faculty there until 1993. Almost all of
the work honored by the Nobel Foundation was done at CMU. That institution
deserves much of the credit for their continuing support and encouragement over
many years.
The scientific details of the Pittsburgh work are related, in part, in the
accompanying lecture. Over the years, we were able to keep abreast with the
rapid developments in computer technology. Around 1971, the work was moved to a
Univac 1108 machine and then, in 1978, we were fortunate enough to acquire the
first VAX/780 minicomputer from the Digital Equipment Corporation for use
entirely within the chemistry department. This became a valuable workhorse as
we began to distribute programs to the general chemical community. In more
recent years, of course, the techniques have become available on small work
stations and personal computers. The astonishing progress made in computer
technology has had profound consequences in so many branches of theoretical
science.
Our children were mostly brought up and educated in the Churchill suburb east
of Pittsburgh. Each summer, we took them back to England for an extended
period. By 1979, all had gone away and Joy and I decided to move again to
Illinois, where our daughter had settled. In 1981, we set up house in Rogers
Park, Chicago and then moved to Wilmette in 1988. Our family is now scattered
in Chicago, Houston, Pittsburgh and Cork, Ireland. We have been blessed with
ten grandchildren (an eleventh expected), who greatly enrich our lives in many
ways.
From 1981 to 1993, I continued to run my research group in Pittsburgh,
commuting frequently and communicating with my students by telephone and modem.
Northwestern University kindly offered me an adjunct appointment and I became a
full member of their faculty in 1993. I am very grateful to them for the
opportunity to continue my research programme and interact with other members
of the chemistry department.
I have had many opportunities to visit universities all over the world in the
past fifty years. Among the most rewarding have been frequent trips to
Australia and New Zealand, where Joy and I have wintered no fewer than nine
times since 1982. The campus of the Australian National University, where Leo
Radom became Professor after spending time with me as a postdoctoral fellow
from 1968 to 1972, has become a second academic home – a great place for
relaxed contemplation.
Israel and Germany are other countries with which I have become closely
associated, having visited and collaborated many times. In the 1980s, I held a
von Humboldt Award, which allowed me to spend some time in Erlangen, where I
collaborated with Paul Schleyer on a large number of applications of the
theory. In Israel, I have visited and lectured at all universities, including a
period as Visiting Professor at the Technion, Haifa. In 1992, I was fortunate
enough to receive the Wolf Prize in Chemistry at a ceremony in the Knesset.
I must emphasize that my contribution to quantum chemistry has depended hugely
on work by others. The international community in our field is a close one,
meeting frequently and exchanging ideas freely. I am delighted to have had
students, friends and colleagues in so many nations and to have learned so much
of what I know from them. This Nobel Award honours them all.
From Les Prix Nobel. The Nobel Prizes 1998, Editor Tore Fr?ngsmyr, [Nobel
Foundation], Stockholm, 1999
This autobiography/biography was written at the time of the award and later
published in the book series Les Prix Nobel/Nobel Lectures. The information is
sometimes updated with an addendum submitted by the Laureate. To cite this
document, always state the source as shown above.
John Pople died on March 15, 2004.