Maximum interaction energy

At this point, it is instructive to emphasize that smax is a statistical factor associated with the maximum interaction energy u(tt)max and consistent with the quadratic dependence of... 

The maximum interaction energy, corresponding with the equilibrium distance of separation, was obtained from the plots of + FQ + + 4>d + 4>i ) against r. The values of Vc according to the... 

The high temperature MD was performed at 1500 K for 1 ps with a timestep of ITO ps. Conformations were recorded every 0.1 ps for chlorobenzene and 0.05 ps for o-dichlorobenzene, with the maximum interaction energy for the randomly chosen configuration in the framework set to 1 kcal... 

Ruedenberg Method The Maximum Interaction Energy of the Electrons Occuf inga MO... 

Ruedenberg method the maximum interaction energy of the eiectrons occupying a MO... 

A good summary of the van der Waals forces was given in [4] and ri5]. Here only a skeleton description is presented. As mentioned earlier, there arc three different van der Waals forces—that is, the interactions between permanent dipoles, induced dipoles, and the dispersion force. For the permanent dipole-dipole interaction, the maximum interaction energy occurs when the two dipoles are aligned in a line ... 

The idea that unsymmetrical molecules will orient at an interface is now so well accepted that it hardly needs to be argued, but it is of interest to outline some of the history of the concept. Hardy [74] and Harkins [75] devoted a good deal of attention to the idea of force fields around molecules, more or less intense depending on the polarity and specific details of the structure. Orientation was treated in terms of a principle of least abrupt change in force fields, that is, that molecules should be oriented at an interface so as to provide the most gradual transition from one phase to the other. If we read interaction energy instead of force field, the principle could be reworded on the very reasonable basis that molecules will be oriented so that their mutual interaction energy will be a maximum. 

Calculations of the interaction energy in very fine pores are based on one or other of the standard expressions for the pair-wise interaction between atoms, already dealt with in Chapter 1. Anderson and Horlock, for example, used the Kirkwood-Miiller formulation in their calculations for argon adsorbed in slit-shaped pores of active magnesium oxide. They found that maximum enhancement of potential occurred in a pore of width 4-4 A, where its numerical value was 3-2kcalmol , as compared with 1-12, 1-0 and 1-07 kcal mol for positions over a cation, an anion and the centre of a lattice ceil, respectively, on a freely exposed (100) surface of magnesium oxide. 

A further paper [167] explains the lamellar thickness selection in the row model. The minimum thickness lmin is derived from the similation and found to be consistent with equilibrium results. The thickness deviation 81 = l — lmin is approximately constant with /. It is established that the model fulfills the criteria of a kinetic theory Firstly, a driving force term (proportional to 81) and a barrier term (proportional to /) are indentified. Secondly, the competition between the two terms leads to a maximum in growth rate (see Fig. 2.4) which is located at the average thickness l obtained by simulation. Further, the role of fluctuations becomes apparent when the dependence on the interaction energy e is investigated. Whereas downwards (i.e. decreasing l) fluctuations are approximately independent... 

The algorithm works to find the solution of maximum fitness, so the fitness of each solution must be related in some way to the interaction energy this latter term is readily calculated. The energy between point charges q1 and q2, a distance r apart, is... 

Fig. 13.4 Logarithm of error(Eh) in the configuration interaction energy for the ground state of the helium atom as a function of maximum orbital quantum number, L, of the one-electron basis functions. The data were obtained in an...

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