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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]
Charge transfer coefficient, and symmetry factor (symbols α and β, respectively) are two related parameters used in description of the kinetics of electrochemical reactions. They appear in the Butler–Volmer equation and related expressions.
Partial atomic charges are used in molecular mechanics force fields to compute the electrostatic interaction energy using Coulomb's law, even though this leads to substantial failures for anisotropic charge distributions. [1] Partial charges are also often used for a qualitative understanding of the structure and reactivity of molecules.
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 ...
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 ...
c 2 − c 1 is the difference in concentration of the gas across the membrane for the direction of flow (from c 1 to c 2). Fick's first law is also important in radiation transfer equations. However, in this context, it becomes inaccurate when the diffusion constant is low and the radiation becomes limited by the speed of light rather than by ...
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.
The most accurate way to solvate a system is to place explicit water molecules in the simulation box with the molecules of interest and treat the water molecules as interacting particles like those in the other molecule(s). A variety of water models exist with increasing levels of complexity, representing water as a simple hard sphere (a united ...