By Philip Coppens
ISBN-10: 0195098234
ISBN-13: 9780195098235
This ebook offers with the electron density distribution in molecules and solids as bought experimentally by way of X-ray diffraction. it's a accomplished remedy of the equipment concerned, and the translation of the experimental ends up in phrases of chemical bonding and intermolecular interactions. Inorganic and natural solids, in addition to metals, are lined within the chapters facing particular platforms. As an entire, this monograph is mainly beautiful due to its huge interface with quite a few disciplines. Accuarate X-ray diffraction intensities include primary info at the cost distribution in crystals, that are in comparison at once with theoretical effects, and used to derive different actual houses, similar to electrostatic moments, the electrostatic power and lattice energies, that are available by means of spectroscopic and thermodynamic measurements. accordingly, the paintings could be of significant curiosity to a huge diversity of crystalographers and actual scientists.
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Extra info for X-Ray Charge Densities and Chemical Bonding
Example text
Since the atomic nuclei have dimensions of 10 -13 cm (1 fermi), and nuclear forces have about this range, the nucleus acts as a point scatterer for neutrons with For practical purposes, the neutron scattering amplitude, or scattering length b, is therefore independent of unlike the X-ray form factor. Furthermore, since the scattering length is a property of the nucleus, it is different for different isotopes of the same element. For some isotopes with energy-level spacings close to the energy of thermal neutrons, scattering is a resonance phenomenon, and wavelength dependent, in analogy to anomalous X-ray scattering.
1 The Multitemperature Study of Quinolinic Acid The structure of quinolinic acid (2,3-pyridinedicarboxylic acid, C 5 H 3 N(COOH) 2 ) has been determined by neutron diffraction at four temperatures: 298, 100, 80, and 48 X - r a y Charge Densities and Chemical Bonding 35 K (Takusagawa and Koetzle 1979). The rigid-body analysis indicates the largest translational tensor component to be along Z, perpendicular to the molecular plane at 298 K, but in the molecular plane along the X-axis, bisecting the two carboxylic groups at the other temperatures.
For the one-dimensional case, Thus, the quasimoments are directly related to the moments // of a distribution defined by The relations between the two sets follow by substituting the expressions for the Hermite polynomials into Eq. 30b). They can also be derived by writing /(x) as an expansion, both in terms of its moments [see Eq. 33)], and in terms of the quasimoments [as in Eq. 30a)], and equating equivalent terms. The Gram-Charlier temperature factor is the Fourier transform of Eq. 30), which is given by where T 0 (H) is the harmonic temperature factor.
X-Ray Charge Densities and Chemical Bonding by Philip Coppens
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