Gross charges

The gross charge on atom A is the sum of the nuclear and electronic conhibutions. 

The gross charges on fluorine and oxygen in O2F2 are shown below31 s ... 

Fig. 1. Gross charge densities at atomic centers of 2H- and 4//-pyran.

This tendency for gross charge separation has an important implication electroneutrality tends to be upset. Furthermore, the separated charge causing the lack of electroneutrality tends to set up its own field, which would run counter to the externally applied field. If the two fields were to become equal in magnitude, the net field in the solution would become zero. (Thus, the driving force on an ion would vanish and ion migration would stop.)... 

M. L. Gross, Charge-remote fragmentation An account of research on mechanisms and applications, Int. J. Mass Spectrom. 200 (2000), 611-624. 

From a conceptual point of view, it appears that polymer quantum chemistry is an ideal field for cooperation between condensed matter physicists and molecular quantum chemists. There exists a common interpretation in the discussions concerning orbital energies, orbital symmetry, and gross charges by chemists and solid-state physicists. These physicists use terms less familiar to the chemist, such as first Brillouin zone, dependence of wave function with respect to wave vector k (the one-electron wave function is called an orbital by the chemist), Fermi surfaces, Fermi contours, and density of states (DOS). 

Table 3 Gross charges on the different atoms in thiophene as calculated by various methods.

Method Basis on sulfur S Gross charges on the atoms Ref... 

In Section 2.09.2.2, it was reported that, although inclusion of the sulfur 3sulfur atom, the gross charges on all atoms showed large variations. Table 5 lists the variations in charges on sulfur and... 

The simple enumeration of the type of dominant interactions which obtain in the three conformations leads to the prediction of the stability order gauche > syn > anti. This is indeed what ab initio calculations reveal This new order of stability is reflected in the fluorine gross charges as calculated at the CNDO/2 level. On the basis of the no-ffcp interaction, one expects the gross fluorine charge to increase in the order gawc/ie > syn >anti. The computed oidst gauche syn > anti is under-... 

Model Ead, kcal/moP Gross charge on metal clusters / (metal-N) , A... 

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