Preferred Label : atomic charge;
IUPAC acronym : MO;
IUPAC definition : The charge attributed to an atom A within a molecule defined as ζ Z A- q A, where
ZA is the atomic number of A and qA is the electron density assigned to A. The method
of calculation of qA depends on the choice of the scheme of partitioning electron
density. In the framework of the Mulliken population analysis qA is associated with
the so-called gross atomic population: qA qµ, where qµ is a gross population for
an orbital µ in the basis set employed defined according to \[q_μ P_{μμ} \sum _{\begin{array}{c};
Origin ID : AT06994;
Automatic exact mappings (from CISMeF team)
- See also
The charge attributed to an atom A within a molecule defined as ζ Z A- q A, where
ZA is the atomic number of A and qA is the electron density assigned to A. The method
of calculation of qA depends on the choice of the scheme of partitioning electron
density. In the framework of the Mulliken population analysis qA is associated with
the so-called gross atomic population: qA qµ, where qµ is a gross population for
an orbital µ in the basis set employed defined according to \[q_μ P_{μμ} \sum _{\begin{array}{c}
