Atoms in molecules Atoms in molecules The quantum theory of atoms in molecules (QTAIM) is a model of molecular and condensed matter electronic systems (such as crystals) in which the principal objects of molecular structure - atoms and bonds - are natural expressions of a system's observable electron density distribution function. An electron density distribution of a molecule is a probability distribution that describes the average manner in which the electronic charge is distributed throughout real space in the attractive field exerted by the nuclei. According to QTAIM, molecular structure is revealed by the stationary points of the electron density together with the
Atomic form factor increases with the atomic number, formula_11, of the atoms in a sample. As a result X-rays are not very sensitive to light atoms, such as hydrogen and helium, and there is very little contrast between elements adjacent to each other in the periodic table. For X-ray scattering, formula_12 in the above equation is the electron charge density about the nucleus, and the form factor the Fourier transform of this quantity. The assumption of a spherical distribution is usually good enough for X-ray crystallography. In general the X-ray form factor is complex but the imaginary components only become large near an