Physical Theoretical

A Matter of Density: Exploring the Electron Density Concept - download pdf or read online

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 primary recommendations underlying smooth chemistry and one of many key determinants of molecular constitution and balance. it's also the elemental variable of density useful thought, which has made attainable, lately, the applying of the mathematical conception 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 notion within the Chemical, organic, and fabrics Sciences addresses the principles, research, and purposes of this pivotal chemical idea. the 1st a part of the booklet provides a coherent and logically hooked up remedy of the theoretical foundations of the electron density inspiration. dialogue contains using percentages in statistical physics; the origins of quantum mechanics; the philosophical questions on the middle of quantum concept, like quantum entanglement; and strategies for the experimental selection of electron density distributions.

The rest of the booklet bargains with functions of the electron density idea within the chemical, organic, and fabrics sciences. individuals supply insights on how a deep realizing of the origins of chemical reactivity should be gleaned from the ideas of density practical idea. additionally mentioned are the functions of electron density in molecular similarity research and electron density-derived molecular descriptors, equivalent to electrostatic potentials and native ionization energies. This part concludes with a few functions of recent density practical idea to surfaces and interfaces.

An crucial reference for college students in addition to quantum and computational chemists, actual chemists, and physicists, this booklet deals an unprecedented examine the improvement of the concept that of electron density from its inception to its function in density useful thought, which ended 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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In coordinate representation, 1 − ∇e2 + Vne + Vee ψi (r; R) = Ei ψi (r; R). 9) Using the expansion (Eq. 7) in the Schr¨odinger equation (Eq. 2) and making use of the eigenvalue equation (Eq. 11) pα = i ∇ α are nuclear momentum operators and Mα are nuclear masses, nuclear variables being represented by Greek subscripts; is an abbreviation for h/2π. In addition to the terms appearing in the Born–Oppenheimer equation (Eq. 10, resulting from the action of the nuclear kinetic energy operator on the electronic basis 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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