atomic charge
atomic charge
[ə′täm·ik ′chärj] (atomic physics)
The electric charge of an ion, equal to the number of electrons the atom has gained or lost in its ionization multiplied by the charge on one electron.
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The stuff left behind sticks to the surface of beads that have a negative atomic charge until the bed of beads becomes clogged.
Atomic charge distribution analyses show that the title compounds can use N3 to react with metallic ions.
Atomic charge descriptors can reflect molecular chemical reactivity (or intermolecular interactions) (3), (7), (9).
in the range of 8th atom, the atomic charge is strongly negative, which the chemical shift caused this properties.
in the atomic charge in the chemicals in the cells in the blood
The spring constants and atomic charge distributions used in these so-called molecular mechanics methods [1] are calibrated in small molecule systems to reproduce the known structures and infrared spectra in the gas phase and observed thermodynamic properties in the condensed phase.
The effective atomic charge calculations are also useful to describe the electrostatic potential surfaces of the molecules [20].
The atomic charge data in Table-2 show that most of the atomic charge changes agree with the above-mentioned theoretical deduction, whereas, some of them deviate from it.
One of the most effective applications of quantum chemical calculations is the simulation of effective atomic charges for molecular structure.
He begins with the atomic properties of one-electron and two-electron atoms, then explains the atomic properties and periodic trends of atoms with more than two electrons, homonuclear diatomic molecules, gaseous alkali metal haloids with ionic bonds, other heteronuclear diatomic molecules with polar covalent bonds, the Lewis cubical atom model, molecular orbital calculations on heteronuclear diatomic molecules (as well as hybridization and estimation of net atomic charges from calculated electron densities), homonuclear diatomic species of certain second-period elements, structure and bonding (including in simple compounds of the Group 14 elements and those in other Groups), and electron deficient molecules.
Mulliken charges arising from the Mulliken population analysis provides a mean 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 [28,29].
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