The authors of this book 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.
Contents; Preface; Introduction; Chapter 1. Quantum Chemistry qua Physics: The Promises and Deadlocks of Using First Principles; The Old Quantum Chemistry: Bonds for Physicists and Chemists; Walter Heitler and Fritz London: Outlining a Program for Quantum Chemistry; Erich Hückel: Nonvisualizability and the Quantum Theory of the Double Bond; Hans Hellmann: Fundamental Theorems and Semiempirical Approaches; Friedrich Hund: Foundations of Molecular Spectroscopy in Quantum Mechanics; Some Further Remarks; Chapter 2. Quantum Chemistry qua Chemistry: Rules and More Rules
The Young Mulliken: Hinting at Molecular OrbitalsGilbert Newton Lewis: A Precursor; Linus Pauling: Exploring Different Possibilities for a Quantum Mechanical Theory of Valence; 1931: The Annus Mirabilis for Quantum Chemistry; Two Parallel Research Agendas; The Development of Mulliken' s Program: What Are Electrons Really Doing in Molecules?; Playing the Devil's Advocate; Heitler and London: The Lost Battle; Legitimation through Pedagogical Considerations; Two Nobel Prizes Worlds Apart; Some Further Remarks
Chapter 3. Quantum Chemistry qua Applied Mathematics: Approximation Methods and Crunching NumbersThe 1923 Faraday Society Meeting and Its Aftermath: Sensing the Road Ahead; First Incursions into Atomic and Molecular Calculations; The 1929 Faraday Society Meeting and the 1931 British Association for the Advancement of Science Meeting; The 1933 Faraday Society Meeting and the 1934 International Conference in Physics; Further Developments in Molecular and Atomic Calculations; Charles Alfred Coulson: A New Research Agenda; Some Further Remarks
Chapter 4. Quantum Chemistry qua Programming: Computers and the Cultures of Quantum ChemistryThe Newcomers: Quantum Chemistry's Forays into New Realms; The 1951 Shelter Island Conference; The 1953 Nikko Symposium and Slater ' s Solid-State and Molecular Theory Group; Quantum Chemistry as a Lifestyle; Old Contexts, New Agendas: Quantum Chemistry as a Quasi Laboratory Science; A New Era; Some Further Remarks; Chapter 5. The Emergence of a Subdiscipline: Historiographical Considerations; The Role of Theory in Chemistry; The Theoretical Particularity of Chemistry; Notes; Bibliography; Index
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