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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]
[5] [6] All of the earlier methods had fundamental deficiencies that prevented them from assigning accurate partial atomic charges in many materials. [5] [6] Mulliken and Löwdin partial charges are physically unreasonable, because they do not have a mathematical limit as the basis set is improved towards completeness. [7]
The oil drop experiment was performed by Robert A. Millikan and Harvey Fletcher in 1909 to measure the elementary electric charge (the charge of the electron). [1] [2] The experiment took place in the Ryerson Physical Laboratory at the University of Chicago. [3] [4] [5] Millikan received the Nobel Prize in Physics in 1923. [6]
For example, in a quark–gluon plasma or other QCD matter, at every point in space there is a chemical potential for photons, a chemical potential for electrons, a chemical potential for baryon number, electric charge, and so forth. In the case of photons, photons are bosons and can very easily and rapidly appear or disappear. Therefore, at ...
Mulliken population analysis is based on electron densities in molecules and is a way of dividing the density between atoms to give an estimate of atomic charges. In transmission electron microscopy (TEM) and deep inelastic scattering , as well as other high energy particle experiments, high energy electrons interacts with the electron cloud to ...
The resulting electron configuration can be described in terms of bond type, parity and occupancy for example dihydrogen 1σ g 2. Alternatively it can be written as a molecular term symbol e.g. 1 Σ g + for dihydrogen. Sometimes, the letter n is used to designate a non-bonding orbital. For a stable bond, the bond order defined as
The Mulliken electronegativity can only be calculated for an element whose electron affinity is known. Measured values are available for 72 elements, while approximate values have been estimated or calculated for the remaining elements. The Mulliken electronegativity of an atom is sometimes said to be the negative of the chemical potential. [14]
In chemistry, charge-transfer (CT) complex, or electron donor-acceptor complex, describes a type of supramolecular assembly of two or more molecules or ions. The assembly consists of two molecules that self-attract through electrostatic forces, i.e., one has at least partial negative charge and the partner has partial positive charge, referred ...