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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]
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.
For example, replacing m with q (total charge) and m 0 with q 0 (charge of each object) in the above equation will lead to a correct expression for charge. The number density of solute molecules in a solvent is sometimes called concentration, although usually concentration is expressed as a number of moles per unit volume (and thus called molar ...
It is shown that electrostatic potential depends on the charge of the molecule, while the electrostatic free energy takes into account the net charge of the system. [ 14 ] Another example of utilizing the Poisson–Boltzmann equation is the determination of an electric potential profile at points perpendicular to the phospholipid bilayer of an ...
Upon the application of pressure on a test solution, liquid starts to flow and to generate an electric potential. This streaming potential is related to the pressure gradient between the ends of either a single flow channel (for samples with a flat surface) or the porous plug (for fibers and granular media) to calculate the surface zeta potential.
When a surface is immersed in a solution containing electrolytes, it develops a net surface charge.This is often because of ionic adsorption. Aqueous solutions universally contain positive and negative ions (cations and anions, respectively), which interact with partial charges on the surface, adsorbing to and thus ionizing the surface and creating a net surface charge. [9]
where μ is the electric dipole moment of the effectively polarized water molecule (2.35 D for the SPC/E model), μ 0 is the dipole moment of an isolated water molecule (1.85 D from experiment), and α i is an isotropic polarizability constant, with a value of 1.608 × 10 −40 F·m 2. Since the charges in the model are constant, this ...
In electromagnetism, charge density is the amount of electric charge per unit length, surface area, or volume. Volume charge density (symbolized by the Greek letter ρ) is the quantity of charge per unit volume, measured in the SI system in coulombs per cubic meter (C⋅m −3), at any point in a volume.