By Robert G. Parr
ISBN-10: 0195042794
ISBN-13: 9780195042795
ISBN-10: 0195092767
ISBN-13: 9780195092769
This booklet is a rigorous, unified account of the basic ideas of the density-functional thought of the digital constitution of subject and its purposes to atoms and molecules. Containing a close dialogue of the chemical capability and its derivatives, it presents an realizing of the strategies of electronegativity, hardness and softness, and chemical reactivity. either the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the fundamental theorems are provided, and vast references to the literature are integrated. introductory chapters and a number of other appendices offer the entire heritage fabric important past an information of undemanding quantum concept
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Additional info for Density-functional theory of atoms and molecules
Sample text
Newton projected his spectrum (plural spectra) on a wall or screen, and for a few hundred years the projection of a spectrum onto a surface was the best that could be done. ) With the development of photography and, ultimately, electrical and electronic detection devices, a spectrum could be recorded permanently. Ultimately, the word “spectrum” came to represent the permanent record, rather than the dispersed white light (or other region of the electromagnetic spectrum). In this chapter, we will treat a spectrum as the physical record of which wavelengths/frequencies/energies of light are absorbed or emitted by a sample.
2 Transmission All materials transmit some portion of the electromagnetic spectrum. Many materials are completely transparent to x rays, for example, whereas other materials absorb infrared light. The light is not unaffected, however. Although light travels at characteristic speed through a vacuum (and that speed is considered a fundamental constant of the universe), light travels at different speeds in different media. 00×108 m/s in vacuum. As a consequence, when light enters the new medium at an angle (instead of head-on), its path bends somewhat; this idea is called refraction and was known (and apparently even measured) by the ancient Greek philosopher Ptolemy.
Believe it or not, polyethylene can be used for far-IR spectra, with the exception of the region around 700 cm–1, where polyethylene has a very strong absorption. %DOOB%RRNERRN 3DJH :HGQHVGD\ -DQXDU\ LIGHT AND ITS INTERACTIONS 31 Curiously, diamond is a good IR transparent material. With the exception of an absorption at ~1280 cm–1, diamond is transparent to IR light down to ~125 cm–1. Because of diamond’s other superior properties, some spectroscopists would love to use diamond optics more, but the expense can be prohibitive.
Density-functional theory of atoms and molecules by Robert G. Parr
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