Neither Physics nor Chemistry

Neither Physics nor Chemistry: A History of Quantum Chemistry

Kostas Gavroglu
Ana Sim?es
Copyright Date: 2012
Published by: The MIT Press
Pages: 368
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  • Book Info
    Neither Physics nor Chemistry
    Book Description:

    Quantum chemistry--a discipline that is not quite physics, not quite chemistry, and not quite applied mathematics--emerged as a field of study in the 1920s. It was referred to by such terms as mathematical chemistry, subatomic theoretical chemistry, molecular quantum mechanics, and chemical physics until the community agreed on the designation of quantum chemistry. In Neither Physics Nor Chemistry, Kostas Gavroglu and Ana Sim?es examine the evolution of quantum chemistry into an autonomous discipline, tracing its development from the publication of early papers in the 1920s to the dramatic changes brought about by the use of computers in the 1970s. The authors focus on the culture that emerged from the creative synthesis of the various traditions of chemistry, physics, and mathematics. They examine the concepts, practices, languages, and institutions of this new culture as well as the people who established it, from such pioneers as Walter Heitler and Fritz London, Linus Pauling, and Robert Sanderson Mulliken, to later figures including Charles Alfred Coulson, Raymond Daudel, and Per-Olov L?wdin. Throughout, the authors emphasize six themes: epistemic aspects and the dilemmas caused by multiple approaches; social issues, including academic politics, the impact of textbooks, and the forging of alliances; the contingencies that arose at every stage of the developments in quantum chemistry; the changes in the field when computers were available to perform the extraordinarily cumbersome calculations required; issues in the philosophy of science; and different styles of reasoning.

    eISBN: 978-0-262-29875-9
    Subjects: Chemistry, History of Science & Technology

Table of Contents

  1. Front Matter
    (pp. i-iv)
  2. Table of Contents
    (pp. v-vi)
  3. Preface
    (pp. vii-xiv)
  4. Introduction
    (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.

    One year before the year we chose to end our narrative—with the Conference on Computational Support for Theoretical Chemistry in 1970—at a symposium on the “Fifty Years of Valence,” Charles Alfred Coulson, one of the protagonists of our story and Rouse Ball...

  5. 1 Quantum Chemistry qua Physics: The Promises and Deadlocks of Using First Principles
    (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, in which it is, indeed, usually sufficiently accurate if one neglects relativity variation of mass with velocity and assumes only Coulomb forces between...

  6. 2 Quantum Chemistry qua Chemistry: Rules and More Rules
    (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 (Sim?es 1993, 2003; Gavroglu and Sim?es 1994, Sim?es and Gavroglu 1997). The main protagonists of such an approach were Mulliken in the Department of Physics at the University of Chicago and Pauling in the Department of Chemistry at the California Institute of Technology (Caltech). Their (semi)phenomenological...

  7. 3 Quantum Chemistry qua Applied Mathematics: Approximation Methods and Crunching Numbers
    (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 mechanics to chemistry, and if the chemically oriented approach of Pauling and Mulliken was characterized by a pragmatism combined with a creative disregard toward strict obedience to the first principles of quantum mechanics, then the British John Edward Lennard-Jones,...

  8. 4 Quantum Chemistry qua Programming: Computers and the Cultures of Quantum Chemistry
    (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 in no uncertain terms and that they were becoming an indispensable aspect of the future of quantum chemistry. If the 1959 Conference on Molecular Quantum Mechanics was heralding a new period of quantum chemistry, then the...

  9. 5 The Emergence of a Subdiscipline: Historiographical Considerations
    (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 a dream world: A single instrument, the electronic computer, promised a boundless frontier of numerical solutions of arbitrary exactness. With it, however, as it often happens in dream worlds, came...

  10. Notes
    (pp. 263-286)
  11. Bibliography
    (pp. 287-334)
  12. Index
    (pp. 335-352)