Charge mulliken

Salutian Here are the Mulliken charges for this system ... 

Table 3.3 Mulliken charges in formamide with different methods...

The Mulliken charges of the iron and sulfur atoms, and especially the bond index between the bridging sulfurs (see Tables 1 and 2), favor a bonding description of a single S - S bond that stems from the [Fe - - Fe] core... 

One notes that the results of QM MM MM depend sensitively on the choice of the charges used in the Amber calculation. The use of the Mulliken charges, for instance, in QM MM MM increases the error from —47 kcal/mol with RESP charges to -86 kcal/mol. This implies that the results will also depend sensitively on how to arbitrarily scale the near-border charges for the QM-MM interaction, because the problematic QM-MM boundary is very close to the reaction center. 

Fig. 2.7 Comparison of the Mulliken charges computed for 4-pyridone using the AMI semi-empirical model in (a) the gas-phase, and (b) water (bold) using the SM2 solvation model. The effect of including solvent is to increase the magnitude of the molecular dipole.

Evaluation of the Work Term from Charge Transfer Spectral Data. The intermolecular interaction leading to the precursor complex in Scheme IV is reminiscent of the electron donor-acceptor or EDA complexes formed between electron donors and acceptors (21). The latter is characterized by the presence of a new absorption band in the electronic spectrum. According to the Mulliken charge transfer (CT) theory for weak EDA complexes, the absorption maximum hv rp corresponds to the vertical (Franck-Condon) transition from the neutral ground state to the polar excited state (22). 

Fig. 5. DFT calculated Mulliken charges (vacuum) of tail and head amide oxygens (top structure) of the diaqua form of la and the relative energies of postulated intermediates of demetalation with cleaved Fe-N bonds in the head (H) and tail part (T) of the molecule (lower structures). Hydrogens attached to carbon atoms are not shown for clarity. From Ref. (27).

One point of particular interest is that it is not clear from the electrostatics-only models whether non-electrostatic phenomena affect the aqueous tautomeric equilibria. For instance, the DO results of Wong et al. [297] would suggest there are differentiating non-electrostatic phenomena, while the results of Young et al. [195] for a multipole expansion in a spherical cavity suggest that there are not. Since the SMI, SM2, and SM3 GB/ST models use Mulliken charges rather than... 

Figure 17. Charge distribution of Cl2CH-C70+. Dots represent carbons possessing a Mulliken charge greater than 0.025 (B3LYP/6-31G ).

Notes Oscillator strengths are given within parentheses. Q(Re) gives the Mulliken charge on one Re atom. 

Solute Mulliken charges Electrostatic potential charges ... 

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