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, in a polar covalent bond like HCl, the shared electron oscillates between the bonded atoms. The resulting partial charges are a property only of zones within the distribution, and not the assemblage as a whole. For example, chemists often choose to look at a small space surrounding the nucleus of an atom: When an electrically neutral atom bonds chemically to another neutral atom that is more electronegative, its electrons are partially drawn away. This leaves the region about that atom's nucleus with a partial positive charge, and it creates a partial negative charge on the atom to which it is bonded.
In such a situation, the distributed charges taken as a group always carries a whole number of elementary charge units. Yet one can point to zones within the assemblage where less than a full charge resides, such as the area around an atom's nucleus. This is possible in part because particles are not like mathematical points—which must be either inside a zone or outside it—but are smeared out by the uncertainty principle of quantum mechanics. Because of this smearing effect, if one defines a sufficiently small zone, a fundamental particle may be both partly inside and partly outside it.
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. Partial charges are also often used for a qualitative understanding of the structure and reactivity of molecules.
Occasionally, δδ+ is used to indicate a partial charge that is less positively charged than δ+ (likewise for δδ-) in cases where it's relevant to do so. This can be extended to δδδ+ to indicate even weaker partial charges as well.
This page is automatically generated and may contain information that is not correct, complete, up-to-date, or relevant to your search query. The same applies to every other page on this website. Please make sure to verify the information with EPFL's official sources.
Le cours comporte deux parties. Les bases de la thermodynamique des équilibres et de la cinétique des réactions sont introduites dans l'une d'elles. Les premières notions de chimie quantique sur les é
In chemistry, resonance, also called mesomerism, is a way of describing bonding in certain molecules or polyatomic ions by the combination of several contributing structures (or forms, also variously known as resonance structures or canonical structures) into a resonance hybrid (or hybrid structure) in valence bond theory. It has particular value for analyzing delocalized electrons where the bonding cannot be expressed by one single Lewis structure.
A chemical bond is a lasting attraction between atoms or ions that enables the formation of molecules, crystals, and other structures. The bond may result from the electrostatic force between oppositely charged ions as in ionic bonds, or through the sharing of electrons as in covalent bonds. The strength of chemical bonds varies considerably; there are "strong bonds" or "primary bonds" such as covalent, ionic and metallic bonds, and "weak bonds" or "secondary bonds" such as dipole–dipole interactions, the London dispersion force, and hydrogen bonding.
The thesis covers the series of questions regarding the molecular structure and charge of oil nanodroplets in water. This work proposes a mechanism responsible for the stabilization of oil nanodroplets in water, which does not involve OH- adsorption. First ...
Photocatalytic applications play an essential role in the search for alternative energy sources and environmental decontamination techniques. It is of fundamental interest to understand on a molecular level the aqueous solid/liquid interface, where photoca ...
EPFL2022
, , ,
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT + U ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating and metallic syst ...