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

By N. Sukumar

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

Electron density is likely one of the basic options underlying smooth chemistry and one of many key determinants of molecular constitution and balance. it's also the fundamental variable of density practical thought, which has made attainable, lately, 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 idea. the 1st a part of the e-book offers a coherent and logically hooked up remedy of the theoretical foundations of the electron density idea. dialogue contains using percentages in statistical physics; the origins of quantum mechanics; the philosophical questions on the center of quantum idea, like quantum entanglement; and techniques for the experimental decision of electron density distributions.

The rest of the e-book bargains with purposes of the electron density idea within the chemical, organic, and fabrics sciences. participants provide insights on how a deep figuring out of the origins of chemical reactivity will be gleaned from the ideas of density useful concept. additionally mentioned are the purposes of electron density in molecular similarity research and electron density-derived molecular descriptors, corresponding to electrostatic potentials and native ionization energies. This part concludes with a few functions of contemporary density useful thought to surfaces and interfaces.

An crucial reference for college students in addition to quantum and computational chemists, actual chemists, and physicists, this ebook bargains an unprecedented examine the advance of the idea that of electron density from its inception to its function in density useful concept, which resulted in the 1998 Nobel Prize in Chemistry.

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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. 28) where ψ is a wave function, a continuous differentiable function of q. Applying his theory to the linear harmonic oscillator, the rigid rotor and the diatomic molecule, Schr¨odinger obtained results in full agreement with Heisenberg’s matrix mechanics results.

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7) Assuming that Bm→n = Bn→m , as required by the high temperature Rayleigh–Jeans limit, yields uν = Am→n /Bm→n . 8 with the Wien radiation law (Eq. 3) for high frequencies and with the Rayleigh–Jeans result (Eq. 4) for low frequencies, Einstein [25] obtained Bohr’s quantization condition (Eq. 9) which then immediately gives Planck’s radiation law (Eq. 2). 7, one obtains only the Wien law. In order to obtain Planck’s law (Eq. ” Consider now the term involving Am→n , the spontaneous emission probability, and recall that radiation can be viewed as consisting of discrete quanta or photons, each with definite energy and momentum.

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