Charge population

The change in the electronic redistribution on transferring the molecule from the gas phase to aqueous solution is another interesting issue. Analysis of the computed Mulli-ken charge population demonstrates a substantial change on the hydrogen and oxygen in... 

Geometric and Charge Population Data on the Ground State and Transition State to Rotation about C(2)=C(1) of Aminomethylenemalonates (IS and 16)... 

SURFACE CHARGE DENSITY CHARGED INTEREACES Charge population,... 

TABLE 3. The natural charge population in monomeric and aggregated structures of CH2=CHOLi and corresponding solvated forms using method A (B3LYP/6-31+G //6-31+G ) and method B (B3LYP/6-311+G //6-31+G ) calculations... 

Coefficients and weights of VB structures are given in the output file, and optimized orbitals and charge population analysis are also available from the output file. 

Fig. 33 Sum of Mulliken charge populations at the aromatic positions (RHF/6-31G ) vs. r values for benzylic cations. Data taken from Nakata et al. (1996).

These theoretical considerations reveal that the empirical r values are intimately related to the theoretical indices of the structures of benzylic carbocations derived from resonance theory. The coefficient r in the Y-T equation can thus be replaced as a first approximation by a set of theoretical quantities, e.g. increment of bond orders (PAr,a)H as in (35) or sum of charge populations in the aryl ring (2 for the parent carbocations (X = H) as... 

From the analysis of the charge populations on the different atoms of the metal and the adsorbate, we can conclude that the interaction of benzoate with an iron cluster involves the donation and back donation of electronic charge from the >C=C< and >C=0 functional groups of the molecule to the metal and vice versa. The donation takes place via an electron transfer from the tt orbitals of the adsorbate to the metal unoccupied d orbitals, whereas the back donation populates the tt orbitals of the adsorbate with the electrons from the occupied metal orbitals. Both interactions and electron transfers are attractive processes and the contribution of the repulsion is only the result of the interaction between the occupied orbitals of the adsorbate and the metal. 

Surrounding the nucleus is a diffuse region of negative charge populated by electrons, the source of the negative charge. Electrons are very low in mass in contrast to the protons and neutrons. 

I3 and I5" anions are linear with symmetrical charge population. There arises a question of the orientation of polyiodide ions with respect to polyacetylene chains. Mossbauer studies carried out on stretched polyacetylene showed a dependence of the spectra on the angle between the incident y-rays and the stretching direction revealing the alignment of the polyiodide anions in the stretched film [111]. 

Dong et al. [35] analyzed the multiple bimetallic bond of Cr-Cr, V-Mn, V-Tc, Nb-Mn, Cr-Mo, Mo-Mo, and Nb-Tc using CASPT2. They determined the bimetallic bond length, NBO, EBO, formal shortness ratio (FSR) values, and Mulliken charge populations for these systems. The V-Mn molecule presents the shortest bond length value and the largest FSR value in the series. 

Next, we define a quantity of charge transfer from occupied orbitals of X3 in P/ to active and virtual orbitals of Ln in Vp. This quantity, called y, is evaluated by averaging the change of the Mulliken charge population on Ln Apf" with the associated weight factor of A as follows,... 

HF/STO-3G opt freq pop is a command which informs GAUSSIAN that the computations are of the Hartree-Fock type (HF), that the basis set used is of the STO-3G type (each STO is e anded into three GTOs), that we want to optimize geometry (opt), compute the harmonic vibrational frequencies (freq) and perform the charge population analysis for the atoms (known as MulKken population analysis, see Appendix S, p. 1015) ... 

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