The phrase "atomic charge" is correct and usable in written English.
It can be used in scientific contexts, particularly in chemistry and physics, to refer to the electric charge of an atom or ion.
Example: "The atomic charge of the ion determines its reactivity and interactions with other elements."
Alternatives: "nuclear charge" or "ionic charge".
In 1981 the U.S. physicist Julian Schwinger (see OBITUARIES) devised an accurate approximation for the way in which the ground-state energy of an atom varies with atomic charge; i.e., with the number of protons in the nucleus.
Finally, q i is the partial atomic charge associated with atom i: the partial charge comes from the asymmetrical distribution of the electrons in the chemical bounds.
The hydrogen bond acceptor basicity is represented by two terms: the covalent basicity, based on EHOMO, and the solute electrostatic basicity (largest negative net atomic charge on an atom q−).
Open image in new window Fig. 2 Representation of a pristine TiO2 anatase nanoparticle, two dangling oxygen atoms were used to set a 1 2 atomic charge ratio between the oxygen and titanium atoms.
The best regressive model revealed that potentially more active compounds should have low dipole moments and QC-min (minimal net atomic charge for a C atom), and high QO-max (maximal net atomic charge for an O atom) and QN-min (minimal net atomic charge for an N atom).
q Ng designates the Mulliken atomic charge of the Ng atom.
A markedly more efficient solution is to summarize the electron density "belonging" to each atom into one overall number partial atomic charge.
The three additional descriptors were the maximum net atomic charge for a chlorine atom (MNAC(Cl)), the sum of the surface area of fluorine atoms (SA-2(F)), and the surface area of nitrogen atoms (SA(N)).
index for a C atom Max SIGMA-PI bond order ESP-Max net atomic charge ESP-Max net atomic charge for a N atom min(#HA, #HD) [Quantum-Chemical PC] Min e-n attraction for a C-C bond Min e-n attraction for a C-H bond HOMO-1 energy (Molecular orbital related) LUMO + 1 energy (Molecular orbital related).
The atomic charge (+0.003) on the Ni atom and the atomic charge (−0.14) on Cα of the Ni catalyst are much lower than those of the Nd catalyst (Nd +1.09, Cα −0.56).
This approach introduces four identical dummy atoms in a tetrahedral geometry around the zinc ion and transfers all the atomic charge of the zinc divalent cation evenly to the dummy atoms.
