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Mulliken charges arise from the Mulliken population analysis [1] [2] and provide a means of estimating partial atomic charges from calculations carried out by the methods of computational chemistry, particularly those based on the linear combination of atomic orbitals molecular orbital method, and are routinely used as variables in linear regression (QSAR [3]) procedures. [4]
Electron density or electronic density is the measure of the probability of an electron being present at an infinitesimal element of space surrounding any given point. It is a scalar quantity depending upon three spatial variables and is typically denoted as either or . The density is determined, through definition, by the normalised -electron ...
Partial charge. In atomic physics, a partial charge (or net atomic charge) is a non- integer charge value when measured in elementary charge units. It is represented by the Greek lowercase delta (𝛿), namely 𝛿− or 𝛿+. Partial charges are created due to the asymmetric distribution of electrons in chemical bonds.
In chemistry, a formal charge (F.C. or q*), in the covalent view of chemical bonding, is the hypothetical charge assigned to an atom in a molecule, assuming that electrons in all chemical bonds are shared equally between atoms, regardless of relative electronegativity. [1][2] In simple terms, formal charge is the difference between the number ...
High-resolution image of magnesium sample. High-resolution transmission electron microscopy is an imaging mode of specialized transmission electron microscopes that allows for direct imaging of the atomic structure of samples. [1][2] It is a powerful tool to study properties of materials on the atomic scale, such as semiconductors, metals ...
q n = positive charge of the atomic nucleus; q a = positive charge of the alpha particles; m = mass of an alpha particle; v = velocity of the alpha particle; Rutherford scattering cross-section is strongly peaked around zero degrees, and yet has nonzero values out to 180 degrees. This formula predicted the results that Geiger measured in the ...
Electron crystallography is a subset of methods in electron diffraction focusing upon detailed determination of the positions of atoms in solids using a transmission electron microscope (TEM). It can involve the use of high-resolution transmission electron microscopy images, electron diffraction patterns including convergent-beam electron ...
An effective atomic number in this context is equivalent to the atomic number but is used for compounds (e.g. water) and mixtures of different materials (such as tissue and bone). This is of most interest in terms of radiation interaction with composite materials. For bulk interaction properties, it can be useful to define an effective atomic ...