Download e-book for kindle: A Matter of Density: Exploring the Electron Density Concept by N. Sukumar

By N. Sukumar

ISBN-10: 111843174X

ISBN-13: 9781118431740

The origins and value of electron density within the chemical, organic, and fabrics sciences

Electron density is without doubt one of the primary ideas underlying smooth chemistry and one of many key determinants of molecular constitution and balance. it's also the elemental variable of density practical thought, which has made attainable, in recent times, the appliance of the mathematical concept of quantum physics to chemical and organic systems.

With an equivalent emphasis on computational and philosophical questions, A subject of Density: Exploring the Electron Density thought within the Chemical, organic, and fabrics Sciences addresses the principles, research, and functions of this pivotal chemical notion. the 1st a part of the publication provides a coherent and logically hooked up therapy of the theoretical foundations of the electron density proposal. dialogue comprises using chances in statistical physics; the origins of quantum mechanics; the philosophical questions on the middle of quantum idea, like quantum entanglement; and techniques for the experimental decision of electron density distributions.

The rest of the ebook bargains with functions of the electron density suggestion within the chemical, organic, and fabrics sciences. individuals supply insights on how a deep figuring out of the origins of chemical reactivity could be gleaned from the strategies of density practical idea. additionally mentioned are the functions of electron density in molecular similarity research and electron density-derived molecular descriptors, reminiscent of electrostatic potentials and native ionization energies. This part concludes with a few functions of contemporary density sensible idea to surfaces and interfaces.

An crucial reference for college kids in addition to quantum and computational chemists, actual chemists, and physicists, this publication deals an remarkable examine the advance of the concept that of electron density from its inception to its position in density practical idea, which resulted in the 1998 Nobel Prize in Chemistry.

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Additional resources for A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences

Sample text

When applied to the electron in the hydrogen atom, with a relativistic treatment of the electron, he found results that were not in accord with the experimental observations. Disappointed, Schr¨odinger abandoned this line of investigation. The discrepancy, however, was not because Schr¨odinger’s approach was incorrect, but because electron “spin” was unknown at that time! When he returned to the problem several months later, Schr¨odinger found that a nonrelativistic treatment of the electron gave results in agreement with the experiment [72] for hydrogen-like atoms.

Berlin: Springer; 1932. 101. Bohm D. Phys Rev 1952;85:166–179. 102. Clauser JF, Horne MA, Shimony A, Holt RA. Phys Rev Lett 1969;23:880–884. 103. Freedman SJ, Clauser JF. Phys Rev Lett 1972;28:938–941. 104. Clauser JF, Horne MA. Phys Rev D 1974;10:526–535. 105. Clauser JF, Shimony A. Rep Prog Phys 1978;41:1881–1927. 106. Aspect A, Grangier P, Roger G. Phys Rev Lett 1981;47:460–463. 107. Aspect A, Grangier P, Roger G. Phys Rev Lett 1982;49:91–94. 108. Aspect A, Dalibard J, Roger G. Phys Rev Lett 1982;49:1804–1807.

In his 1932 book on the Mathematical Foundations of Quantum Mechanics [100] John von Neumann provided a proof on the mathematical impossibility of a more detailed, deterministic description (known by the name of hidden variables) underlying quantum mechanics, and concluded: “It is therefore not . . a question of reinterpretation of quantum mechanics—the present system of quantum mechanics would have to be objectively false in order that another description . . ” The problem with von Neumann’s proof was not immediately realized and most physicists assumed that the question of hidden variables was settled, until David Bohm [81, 101] explicitly constructed a model with hidden variables in 1952.

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A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences by N. Sukumar


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