近代分析实验原理：第三课-X射线衍射-1.pptVIP

* the atomic scattering factor defined for stationary atoms atomic temperature factor （also called the Debye-Waller factor or B-factor） Bragg angle the atomic scattering factor for a thermally vibrating atom The effect of the temperature factor is to reduce the value of the atomic scattering factor considerably at higher values of sinθ/λ. * = the square of the mean displacement of the atom from the normal equilibrium position, r0. anisotropic temperature factors Oak Ridge Thermal Ellipsoid Program pictorial presentation * 4.4 多重性因子（multiplicity） In Powder X-ray diffraction: Single crystal Each hkl diffraction spot will become concentric spherical hkl shells * In general, the multiplicity of equivalent reflections, p, will depend upon the unit cell type. For any (hkl) reflection the multiplicity will be at least two. * the polarisation of the diffracted beam incident beam of X-rays is unpolarised Scattered by powders partial polarisation an angle dependent reduction in intensity Correction factor: * Bragg diffraction takes place over a range of angles, not just at the exact value of θ given by Bragg’s law. Lorentz factor Correction factor (in powder diffraction): The Lorentz and polarisation factors are usually combined, for powder X-ray diffraction, into a single correction term: (the constant omitted) The absorption of X ray-must be included a general formula applicable to all sample geometries cannot be given. * 5. 晶体结构的确定-位相问题 （ Structure determination - Phase problem） Motif Space group Crystal structure Diffraction pattern ? For example: one line of atoms the square root of the measured intensity ? * unknown For a one-dimensional chain available experimentally solve the phase problem * The procedure of structure determination from a single crystal X-ray diffraction experiment: Obtain an accurate set of intensity values. Determine the unit cell and index the diffracted reflections in terms of hkl. Determine the point group and space group of the crystal, making u