Configuration potential

In order to decelerate the wavepacket so that it stays in the CNH configuration potential well, a three-step optimization procedure is used. The inter-... 

Neglect of Diatomic Differential Overlap Natural Spin Orbital Optimized Double Configuration Optimized Valence Configuration Potential Energy... 

To obtain the film that is stabilized by itself, we have performed a number of MC simulation runs for the plane-parallel slit but of variable thickness (starting from the thickness, H/D = 10, shown in Fig. 7) in order to find the local minima in the configurational potential energy E per film particle. The transformation of the macroion layer structuring when the distance between confining surfaces, i.e. slit thickness becomes smaller, has been monitored during simulations with the thickness step AH/D equals to 1/10 of macroion... 

However, regardle-ss of whether we base our trcatiiumt on classical or quantimi statistics, the development of statistical thermodynamics in Chapter 2 shows that the partition fmiction is a key ingredient of the theory. This is because we may deduce from it explicit expressions for the thermophysical properties of equilibrium systems that may be of interest. At its core (and irrespective of the specific ensemble employed), the partition function is determined by the Boltzmann factor exp [-U (r ) /A-bT], where the total configurational potential energy U (r ) tiuns out to be a horrendously complex function of the configuration on account of the interaction between the microscopic constituents. 

Because of Elq. (6.22) each of these functions generates a contribution to the Ewald expression for the total configurational potential energy of a dipolar system. By complete analogy with the Coulombic case, we can thus write [see Eq. (6.15)]... 

In terms of computer time, evaluation of the Fourier contribution to the total configurational potential energy, requires significantly more effort than... 

Because the correction term in Eq. (6.40) is proportional to M, the development of a net dipole moment in the -direction leads to an increase in the total configurational potential energy. This is consistent with one s physical intuition if one recalls from elementary electrostatics that an infinitely extended slab polarized along the slab normal experiences a depolarizing field equal to acting against the polarization [242]. In fact,... 

Also shown in Figs. 6.2 are results obtained via direct summation of the dipolar interactions. Using the fact that particles within a given layer contribute equally, the total configurational potential energy for case 2 can... 

Consider now N particles confined to a slit-pore with metallic substrate surfaces. The total configurational potential energy of this system is then obtained from... 

The second group of images is located at positions defined by E)q. (6.60) and dipole moments /i" = /, . Consider now N dipoles in the basic cell and replicate this cell in directions parallel to the walls. Then the total configurational potential energy can be written as (see Appendix F.3.3.2)... 

The master equation is derived by asymptotic analysis of the multidimensional diffusion equation in the torsional angles subjected to the configurational potential, with the coupling between the variables explicitly taken into account. Molecular definitions of the kinetic rates for the conformational transitions occurring at each segment of the chain are obtained in terms of the dynamic and hydrodynamic properties of the system. The following physical quantities enter in the specification of the problem ... 

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