Atomic charge Mulliken Energy, geometry, dipole moment, and the electrostatic potential all have a clear relation to experimental values. Calculated atomic charges are a different matter. There are various ways to define atomic charges. HyperChem uses Mulliken atomic charges, which are commonly used in Molecular Orbital theory. These quantities have only an approximate relation …

Aug 10, 2019 · Mulliken atomic charges can be defined as[1]: $$q_A = Z_A-\sum_{\mu\in A}\left( \mathbf{P\cdot S} \right)_{\mu\mu} \tag{Szabo 3.196}$$ Here I have used the same notation as in Szabo[1], with $\mathbf{P}$ being the density matrix and …

Apr 21, 2022 · Mulliken's interpretation of this result is that one electron in molecular orbital ψ t contributes c i j 2 to the electronic charge in atomic orbital φ j, c i k 2 to the electronic charge in atomic orbital φ k, and 2 c i j c i k S j k to the electronic charge in the overlap region between the two atomic orbitals.

As only the filled orbitals contribute to the atomic charges, the Mulliken charge distribution reflects the polarity of the molecule. Similar information for the HOMO and FUMO permitted us to discuss properties such as Lewis acidity and basicity in terms of frontier-orbital characteristics.

Mulliken Atomic charges analysis. Mulliken atomic charge calculation has an important physical property of the quantum chemical calculation of molecular system because of the atomic charge effect, electronic structure and more a lot of properties of molecular systems [19].The possible molecular bonding of a compound depends on the electronic charge existing on the chelating …

Jan 21, 2008 · To define the embedding potential, we choose the real-system low-level Mulliken atomic charges. This results in a set of well-defined and unique embedding charges. However, the parametric dependence of the charges on molecular geometry complicates the energy gradient that is necessary for the efficient exploration of potential energy surfaces.

In Gaussian 09 program part of the output is the Mulliken atomic charges. These charges change rapidly depending on the kind of basis we use. As an example, in …

Dec 21, 2018 · The problem of deriving atomic charges from the results of ab Initio MO calculations has been studied by the use of several reported methods: Mulliken population analysis, the minimal basis set (MBS) procedure, the natural population analysis (NPA), two electrostatic potential fitting methods, M-K and ChelpG, the Hirshfeld population analysis, and …