Get A Matter of Density: Exploring the Electron Density Concept PDF

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 without doubt one of the primary recommendations underlying sleek chemistry and one of many key determinants of molecular constitution and balance. it's also the fundamental variable of density sensible 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 inspiration within the Chemical, organic, and fabrics Sciences addresses the principles, research, and purposes of this pivotal chemical proposal. the 1st a part of the ebook provides a coherent and logically attached remedy of the theoretical foundations of the electron density idea. dialogue comprises using percentages in statistical physics; the origins of quantum mechanics; the philosophical questions on the center of quantum idea, like quantum entanglement; and strategies for the experimental decision of electron density distributions.

The rest of the publication offers 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 could be gleaned from the strategies of density practical idea. additionally mentioned are the purposes of electron density in molecular similarity research and electron density-derived molecular descriptors, resembling electrostatic potentials and native ionization energies. This part concludes with a few purposes of recent density useful 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 extraordinary examine the improvement of the concept that of electron density from its inception to its function in density practical thought, which ended in the 1998 Nobel Prize in Chemistry.

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

Example text

Measurements of position would always give values symmetric about the origin. So, a measurement on one particle also reveals with certainty the position of the other. The particle momenta are likewise correlated, owing to momentum conservation, and thus measurement of one particle’s momentum is sufficient to know with certainty the momentum of the other. These correlations survive even after the particles have separated by a large distance. Schr¨odinger [96] coined the term entanglement to characterize this lack of factorability of the quantum wavefunction.

31) and assume the ψn (x) to be normalized. 39) as the probability that the system is in state n at time t. 40) where |bnm |2 is the transition probability for the state, initially in state n at t = 0, to be found in state m at time t. In general, if the system is given by the solution (Eq. 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 .

18) 26 DOES GOD PLAY DICE? where H is the Hamiltonian matrix, and p˙ and q˙ are the time derivatives of p and q, respectively. Employing the adiabatic principle or the equivalent Sommerfeld quantization condition (Eq. 19) where 1 is the unit matrix. Born called this commutation relation the exact quantum condition and derived great satisfaction from having condensed Heisenberg’s quantum conditions into this one equation [62]. 19 are equal to h/2πi can be seen as a consequence of the correspondence principle.

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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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