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

By N. Sukumar

ISBN-10: 111843174X

ISBN-13: 9781118431740

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

Electron density is among the basic ideas underlying sleek chemistry and one of many key determinants of molecular constitution and balance. it's also the fundamental variable of density useful conception, which has made attainable, lately, the applying 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 notion within the Chemical, organic, and fabrics Sciences addresses the rules, research, and purposes of this pivotal chemical suggestion. the 1st a part of the publication provides a coherent and logically attached therapy of the theoretical foundations of the electron density proposal. dialogue contains using chances in statistical physics; the origins of quantum mechanics; the philosophical questions on the center of quantum conception, like quantum entanglement; and strategies for the experimental decision of electron density distributions.

The rest of the ebook offers with purposes of the electron density thought within the chemical, organic, and fabrics sciences. individuals provide insights on how a deep knowing of the origins of chemical reactivity should be gleaned from the strategies of density practical concept. additionally mentioned are the functions of electron density in molecular similarity research and electron density-derived molecular descriptors, comparable to electrostatic potentials and native ionization energies. This part concludes with a few purposes of contemporary density practical conception to surfaces and interfaces.

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

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

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Edited by N. Sukumar. © 2013 John Wiley & Sons, Inc. Published 2013 by John Wiley & Sons, Inc. 41 42 ELECTRON DENSITY spatial locations of the constituent atoms may not be fully known, or even well defined. In 1927, Max Born and J. Robert Oppenheimer [1] effected an approximate separation of electronic and nuclear motions in molecules by means of a perturbation expansion in the ratio of the electronic to nuclear masses, and showed that molecular states can be approximately represented as products of electronic and nuclear functions.

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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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