New PDF release: 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 likely one of 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 useful idea, 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 inspiration within the Chemical, organic, and fabrics Sciences addresses the principles, research, and purposes of this pivotal chemical inspiration. the 1st a part of the booklet offers a coherent and logically attached therapy of the theoretical foundations of the electron density suggestion. 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 selection of electron density distributions.

The rest of the e-book bargains with functions of the electron density thought within the chemical, organic, and fabrics sciences. members supply insights on how a deep knowing of the origins of chemical reactivity may be gleaned from the strategies of density useful thought. additionally mentioned are the functions 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 functions of contemporary density useful idea to surfaces and interfaces.

An crucial reference for college kids in addition to quantum and computational chemists, actual chemists, and physicists, this booklet deals an unheard of examine the improvement of the idea that of electron density from its inception to its position in density sensible thought, which resulted in the 1998 Nobel Prize in Chemistry.

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

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Eve AS. Philos Mag 1904;8:669–685. Kleeman RD. Philos Mag 1908;15:638–663. Sadler DA, Mesham P. Philos Mag 1912;24:138–149. Madsen JPV. Philos Mag 1909;17:423–448. Florance DCH. Philos Mag 1910;20:921–938. Gray JA. Philos Mag 1913;26:611–623. Compton AH. Phys Rev 1923;21:715. Debye P. Phys Z 1923;24:161–166. de Broglie L. J Phys 1922;3:422–428; Comptes Rendus 1922;175:811–813. de Broglie L. Comptes Rendus 1923;177:507–510. de Broglie L. Comptes Rendus 1923;177:548–550. de Broglie L. Philos Mag 1924;47:446–458.

5), which only takes the numbers of each kind of particle as input. Equilibrium bond lengths and bond angles emerge in this picture as peaks in the protonic radial distribution function.

That the scattered radiation had lower penetrating power than the primary radiation was shown for γ -rays by Eve [30] and by Kleeman [31] and for X-rays by Sadler and Mesham [32]. Madsen [33] and Florance [34] further showed that the wavelength of the scattered radiation depends on the angle of scattering. Gray [35] recognized that these observations could not be explained by the prevailing classical theory on the basis of Maxwell’s electrodynamics. To explain his experimental observations, Compton assumed instead that each quantum of X-ray energy is concentrated in a single quantum and acts as a unit on a single electron, that “each electron which is effective in the scattering scatters a complete quantum” and that “the quanta of radiation are received from definite directions and scattered into definite directions” [36].

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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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