History of Theoretical and Quantum Chemistry

Simoes, A., and K. Gavroglu. 2001. Issues in the history of theoretical and quantum chemistry, 1927-1960. In Chemical Sciences in the 20th century. Bridging boundaries, ed. C. Reinhardt, 51-74. New York Wiley-VCH. 

Simoes and Gavroglu, 2001] A. Simoes and K. Gavroglu. Issues in the History of Theoretical and Quantum Chemistry. In Carsten Reinhardt (ed.) Chemical Sciences in the Twentieth Century Bridging Boundaries Weinheim Wiley 51-74, 2001. 

Applying the methods of ab initio quantum chemistry to electrochemistry has a more recent history than their application to such fields as gas-phase chemistry or organic chemistry. This is undoubtedly related to the inherent complexity of the electrochemical interface. One of the main reasons for the recent upsurge in using ab initio quantum chemistry in modeling electrochemical interfaces is the degree of success that has been achieved in applying ab initio quantum-chemical methods to processes and reactions at metal-gas interfaces (for recent reviews in this area, see Refs.4-7). This has motivated many theoretically inclined electrochemists to use similar methods and ideas to model adsorption and reactions at electrified metal-liquid interfaces, and has also attracted theoreticians from the field of surface science to electrochemistry. 

Next, let us review the history of theoretical chemistry before the development of the Schrodinger equation (Asimov 1979), because it is also significant to consider the historical orientation of quantum chemistry. This history is basically divided into three stages genesis, thermal physics-statistical-mechanics stage, and early quantum mechanics stage. Below are brief reviews of each stage. 

Quantum chemistry has certainly come of age, and quantum chemical concepts appear in nearly all papers published in the chemical literature today. Actual quantum chemical calculations are now reported in many experimental papers, and computer codes that perform these calculations are now often considered as another piece of chemical apparatus. Various experimental groups now train experts in computational chemistry, along with experts in NMR spectroscopy, mass spectroscopy, and so on. Nearly all molecular electronic structure calculations today start with molecular orbital (MO) calculations, but the history of the development of this methodology is often forgotten. Today s heroes have become the writers of useful computer code, but the basic underpinnings of these codes, the ideas that let these codes develop and become useful and those who developed these ideas, are often forgotten. Who is Roothaan What did he do that so influenced MO theory I can make my distinction of theoretical chemist versus computational chemist, should such a distinction be appropriate, on the basis of this answer. This short manuscript reviews the 1951 paper by C.C.J. Roothaan entitled New developments in molecular orbital theory [1], hopefully putting this... 

This is a history, like histories of other disciplinary identities, in which there were old traditions to be overcome, new ideas to promulgate, villains to subdue, and laurels for the victors. Our heroes and heroines set out to create a theoretical chemistry that would resolve the centuries-old challenge of creating a mechanical chemistry, a truly philosophical chemistry, based in principles of matter and motion that were acceptable both to chemistry and to physics. In this, there was considerable success by the mid-1930s, before the development of quantum chemistry, which only confirmed the approach of the London-Manchester school. 

Charles Coulson, 4, "A History of Quantum Theory and Applications in Chemistry," 12-page typescript of after-dinner speech given August 16, 1971, at the Fourth Canadian Symposium on Theoretical Chemistry,... 

The first sections of this reference book set the stage for the presentation of the elements. First is the section How to Use This Book followed by a short introduction. Next is A Short History of Chemistry, the narrative of which progresses from prehistoric times to the Age of Alchemy and then to the Age of Modern Chemistry. Next is the section titled Atomic Structure, which traces the history of our knowledge of the structure of the atom some theoretical models, including quantum mechanics the discovery of subatomic (nuclear) particles... 

I would like to gratefully acknowledge the help I received from various colleagues. In particular, I want to thank W. Kutzelnigg for information on the Theoretical Chemistry Symposia and for various articles in which he looks back on the history of quantum chemistry. I want to thank H.-W. PreuE for annotated reprints of his early work and H. Kuhn for information on his work with the analog computer. I am also grateful to Frank-Dieter Kuchta who helped to search for essential data in DFG reports. 

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