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Neither Physics nor Chemistry

A History of Quantum Chemistry

Kostas Gavroglu and Ana Simões

Publication Year: 2011

The evolution of a discipline at the intersection of physics, chemistry, and mathematics.

Published by: The MIT Press

Cover

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p. 1-1

Title Page, Series Page, Copyright Page

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pp. 2-5

Contents

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pp. v-vi

Preface

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pp. vii-xiv

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Introduction

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pp. 1-8

Although it is relatively easy to relate what something is not, it is always challenging to be clear about what something is. The first part of the title of our book clearly delineates what quantum chemistry is not. The rest of the title is a promise to tell what this discipline is and how it developed...

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Chapter 1. Quantum Chemistry qua Physics: The Promises and Deadlocks of Using First Principles

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pp. 9-38

In the opening paragraph of his 1929 paper “ Quantum Mechanics of Many-Electron Systems, ” Paul Adrien Maurice Dirac announced that:
The general theory of quantum mechanics is now almost complete, the imperfections that still remain being in connection with the exact fitting in of the theory with relativity ideas. These give rise to difficulties only when high-speed particles are involved, and are therefore of no importance in the consideration of atomic and molecular structure and ordinary chemical reactions...

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Chapter 2. Quantum Chemistry qua Chemistry: Rules and More Rules

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pp. 39-130

After publication of the papers of Heitler and London as well as those of Hund, a new approach — less intimidating to the chemists — started developing. It was an approach mostly developed in the United States, with an intense pragmatic streak, and which, in a few years, was almost universally accepted by the chemical audiences (Simões 1993, 2003; Gavroglu and Sim õ es 1994, Simões and Gavroglu 1997). The main protagonists...

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Chapter 3. Quantum Chemistry qua Applied Mathematics: Approximation Methods and Crunching Numbers

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pp. 131-186

Starting in the mid to late 1930s when quantum chemistry was already delineated as a distinct subdiscipline, there was in Britain a group of people whose contributions to the further entrenchment of the disciplinary boundaries of quantum chemistry proved rather decisive. If the physicists ’ approach inaugurated by London, Heitler, Hund, Hückel, and Hellmann emphasized the application of first principles of quantum...

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Chapter 4. Quantum Chemistry qua Programming: Computers and the Cultures of Quantum Chemistry

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pp. 187-244

Our “ story ” ends with two conferences: the conference of 1959 held at Boulder, Colorado, and the conference of 1970 held at Bethesda, Maryland. The former dealt with molecular quantum mechanics, and speakers talked about their subject within a totally new rationale compared with that of earlier conferences. It was the rationale formed by the realization that powerful computing machines were making their presence felt...

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Chapter 5. The Emergence of a Subdiscipline: Historiographical Considerations

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pp. 245-262

The story of quantum chemistry has been a story with a happy ending: the happy ending of a tortuous journey, the beginning of which was marked by a self-negating realization that there could be no analytical solutions to almost all the problems of chemistry by using quantum mechanics, though in most of the cases the relevant equation(s) could be written down. But, the nightmare was punctuated by a dream of...

Notes

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pp. 263-286

Bibliography

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pp. 287-334

Index

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pp. 335-351


E-ISBN-13: 9780262298759
E-ISBN-10: 0262298759
Print-ISBN-13: 9780262016186
Print-ISBN-10: 0262016184

Page Count: 368
Illustrations: 15 b&w photos, 1 table
Publication Year: 2011

Series Title: Transformations: Studies in the History of Science and Technology
Series Editor Byline: Jed Buchwald