Download A Matter of Density: Exploring the Electron Density Concept by N. Sukumar PDF

By N. Sukumar

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

Electron density is among the basic recommendations underlying glossy chemistry and one of many key determinants of molecular constitution and balance. it's also the fundamental variable of density sensible conception, which has made attainable, in recent times, the appliance of the mathematical idea of quantum physics to chemical and organic systems.

With an equivalent emphasis on computational and philosophical questions, A topic of Density: Exploring the Electron Density thought within the Chemical, organic, and fabrics Sciences addresses the rules, research, and purposes of this pivotal chemical idea. the 1st a part of the ebook provides a coherent and logically hooked up therapy of the theoretical foundations of the electron density thought. dialogue comprises using chances in statistical physics; the origins of quantum mechanics; the philosophical questions on the center of quantum thought, like quantum entanglement; and strategies for the experimental choice of electron density distributions.

The rest of the e-book offers with functions of the electron density proposal within the chemical, organic, and fabrics sciences. members provide insights on how a deep realizing of the origins of chemical reactivity will be gleaned from the thoughts of density sensible idea. additionally mentioned are the functions of electron density in molecular similarity research and electron density-derived molecular descriptors, akin to electrostatic potentials and native ionization energies. This part concludes with a few purposes of recent density useful thought to surfaces and interfaces.

An crucial reference for college kids in addition to quantum and computational chemists, actual chemists, and physicists, this e-book deals an unheard of examine the improvement of the concept that of electron density from its inception to its position in density practical concept, 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

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Suppose he were not to open the box himself, but to depute a friend to do so. ” But Wigner’s friend would describe the state of the same cat as either definitely alive or definitely dead. ” 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 .

But this choice can be made even after the particles have separated. Such “delayed choice” experiments were first suggested by David Bohm and Yariv Aharonov [97]. Since a measurement on the first particle does not disturb the second distant particle, Einstein, Podolsky, and Rosen concluded that the individual particles must have had well-defined values of position and momentum even before the measurement, and thus that the quantum mechanical description (which disallows such simultaneously well-defined values of noncommuting variables) has to be incomplete.

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