Mulliken population analysis, and

A practical and quite successful approach is the intensity model proposed by Gelius (1 ) which involves Mulliken population analysis and considers relative atomic photoionization cross-... 

Here we use the self-consistent-charge (SCC) approximationto construct the coulomb potential Vc. The effective atomic charges are estimated by Mulliken population analysis and are spherically averaged around each nucleus. Then, they are superimposed to construct the molecular coulomb potential. For the exchange potential. Slater s approximation ... 

Charge descriptors are calculated by methods of —> computational chemistry and are among —> quantum-chemical descriptors [Lowe, 1978 Streitweiser, 1961]. In the framework of quantum chemistry, population analysis is the basic tool used to calculate atomic charges and the most common approaches are the —> Mulliken population analysis and Lowdin population... 

When the fiillerene was allowed to relax, conductance is reduced drastically. Only the LUMO orbital preserves its extended character, while the rest of the orbitals become localized at the interfaces. A Mulliken population analysis and the integration of the local density of states show that the excess transferred charge ( 3.3 e) concentrates mostly at the interface hexagons. Such a finding confirms that the details of the interactions between the metal-molecule contacts are the most important factors which determine the transport properties of the molecular bridge. 

Yang and Lee generalize the divide and conquer density method to one based upon the density matrix and Lee, York, and Yang make additional studies of this technique.Their density matrix for a full molecule may be obtained from subsystem contributions in a manner consistent with Mulliken population analysis, and incorporates zero elements in a way that is analogous to the definitions found in Ref. 1 and in the paper of Walker and Mezey. They apply their method in a density functional context to 4-glycine, 8-glycine and 12-glycine polypeptides. ... 

Up until now we have discussed the general methods for computing the cluster wavefunctions we now consider how the wavefunctions can be analyzed to obtain insights into the nature of chemical interactions at surfaces. In the introduction, we pointed out that the most commonly used method of analysis is the Mulliken population analysis and that this method of analysis may give misleading results. One alternative to a population analysis to get information about the charge associated with a given atom is the orbital projection approach. Here, one takes an atomic or molecular orbital, projection operator, P(( ) = spin orbital. The expectation value of P(v>) taken with respect to the cluster wavefunction provides a measure of the extent to which

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