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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]
Borazine, (chemical formula ) is a cyclic, planar compound that is isoelectronic with benzene. Given the lone pair in the nitrogen p orbital out of the plane and the empty p orbital of boron, the following resonance structure is possible: [citation needed] Borazin Mesomers
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.
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 ...
LibreOffice Calc is the spreadsheet component of the LibreOffice software package. [6] [7]After forking from OpenOffice.org in 2010, LibreOffice Calc underwent a massive re-work of external reference handling to fix many defects in formula calculations involving external references, and to boost data caching performance, especially when referencing large data ranges.
Formal charges in ozone and the nitrate anion. 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.
Walsh Diagram of an HAH molecule. Walsh diagrams, often called angular coordinate diagrams or correlation diagrams, are representations of calculated orbital binding energies of a molecule versus a distortion coordinate (bond angles), used for making quick predictions about the geometries of small molecules.
Robert Sanderson Mulliken ForMemRS [1] (June 7, 1896 – October 31, 1986) was an American physical chemist, primarily responsible for the early development of molecular orbital theory, i.e. the elaboration of the molecular orbital method of computing the structure of molecules.