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 to experiment their values are sensitive to the basis set and to the method of calculation. 

One of the common uses of Mulliken atomic charges is to indicate chemical reactivity. 

Table 5.1 Mulliken atomic charges for water as function of quality of LCAO-MO...

There is very little point in trying to obtain information from the 73 x 47 z= 3431 numbers that constitute the HF-LCAO coefficients for the occupied orbitals. Mulliken population indices are given next, together with Mulliken atomic charges (Figure 10.14). 

The Pipek-Mezey localization scheme corresponds to maximizing the sum of the Mulliken atomic charges. The contribution from the hh MO to atom A is given as (eq. (9.5))... 

TABLE 11. Mulliken atomic charges calculated at the MP2 level for carbon compounds ... 

H. P. Hratchian, P. V. Parandekar, K. Raghavachari, M. J. Frisch and T. Vreven, QM QM electronic embedding using Mulliken atomic charges. Energies and analytic gradients in an ONIOM framework submitted. 

Table 9-1. Mulliken atomic charge densities in all states in Figure 9-10. The positions of the three S atoms and two H atoms are shown in Figure 9-9, distinguished by the suffixes...

Figure 7-2. Graphical representation of the time dependent evolution of the Mulliken atomic charges (a.u.) on the carbons of MCP for the excited (left) and the ground (right) states. All the values are referred to the nonequilibrium values, i.e. the values calculated in the vertical excited and ground state, respectively...

C120O319 was prepared by Kratschmer and co-workers in a solid phase reaction between C6o and C6o0.320 A by-product of this reaction is C120O2, of which the authors isolated two HPLC fractions. One of them consisted of two closely related C -symmetric isomers, and based on 13C NMR and FT-Raman spectroscopy, calculation of heats of formation as well as of 13C NMR chemical shifts, and a correlation between the latter and Mulliken atomic charges, the structure ( )-165 (Figure 1.38) was proposed for the major component.320 It can be considered as an epoxide derived from C120O in which two C60... 

Table 12 Total energy, dipole moment, and Mulliken atomic charge Q in the S and C atoms for dibenzothiophene...

Table 5.22 Mulliken atomic charges in complexes of NHj with HF and HCl . ...

Mulliken atomic charges on atoms in model compounds. 

TABLE 3. Mulliken atomic charges and d-orbital occupancies on sulphur in the neutral parent species0... 

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