The charge attributed to an atom
within a molecule defined as
, where
is the atomic number of
and
is the
electron density assigned to
.
The method of calculation of
depends on the choice of the scheme of partitioning
electron density. In the framework of the Mulliken population analysis
is associated with the so-called gross atomic population:
, where
is a gross population for an
orbital
in the
basis set employed defined according to
where
and
are the elements of density matrix and overlap matrix, respectively (see
overlap integral). In the Hückel
molecular orbital theory (where
),
,
where
is the number of electrons in the
MO
.
Source:
Cite as:
IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by A. D. McNaught and A.Wilkinson. Blackwell Scientific Publications, Oxford (1997). XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8.
doi:10.1351/goldbook.
