Read e-book online A Matter of Density: Exploring the Electron Density Concept PDF

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 among the primary suggestions underlying smooth chemistry and one of many key determinants of molecular constitution and balance. it's also the fundamental variable of density sensible concept, 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 subject of Density: Exploring the Electron Density thought within the Chemical, organic, and fabrics Sciences addresses the rules, research, and purposes of this pivotal chemical suggestion. the 1st a part of the booklet offers a coherent and logically attached remedy of the theoretical foundations of the electron density notion. 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 e-book offers with purposes of the electron density thought within the chemical, organic, and fabrics sciences. individuals supply insights on how a deep figuring out of the origins of chemical reactivity will be gleaned from the options of density practical idea. 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 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 e-book deals an unheard of examine the improvement of the idea that of electron density from its inception to its position in density practical conception, which ended 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

Example text

The basis of the classical theory of composition of probabilities of independent events, which would lead us to expect a transition probability m |cm |2 |bmn |2 . Thus the transition probabilities between states cannot be regarded as independent events. The phases of the expansion coefficients now assume physical significance on account of the interference of probabilities. These results were also derived independently by Dirac [67]. Born reinforced the statistical nature of his theory by writing with regard to atomic collisions, One does not get an answer to the question, how probable is a given effect of the collision?

4 MATTER WAVES Before the advent of quantum mechanics, the physics of matter (based on the concepts of particles and atoms obeying the laws of mechanics) and the physics of radiation (based on the idea of wave propagation) seemed difficult to reconcile with each other. Yet, the interaction of matter with radiation called for a unified theory of matter and radiation. ” Louis de Broglie was the younger son of Victor, 5th Duc de Broglie, and Pauline d’Amaill´e. Their elder son, Maurice, was an experimental physicist who worked on X-rays and the photoelectric effect, and was one of Arthur Compton’s early supporters.

38) at time t = 0, then the probability for it to be in state m at time t is m |cm bmn |2 . This is different from what would be expected on 32 DOES GOD PLAY DICE? the basis of the classical theory of composition of probabilities of independent events, which would lead us to expect a transition probability m |cm |2 |bmn |2 . Thus the transition probabilities between states cannot be regarded as independent events. The phases of the expansion coefficients now assume physical significance on account of the interference of probabilities.

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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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