Original singularity

Simonson, T., Free energy of particle insertion. An exact analysis of the origin singularity for simple liquids, Molec. Phys. 1993, 80, 441447... 

The original model regarding surface intermediates is a system of ordinary differential equations. It corresponds to the detailed mechanism under an assumption that the surface diffusion factor can be neglected. Physico-chemical status of the QSSA is based on the presence of the small parameter, i.e. the total amount of the surface active sites is small in comparison with the total amount of gas molecules. Mathematically, the QSSA is a zero-order approximation of the original (singularly perturbed) system of differential equations by the system of the algebraic equations (see in detail Yablonskii et al., 1991). Then, in our analysis... 

Coherent states and diverse semiclassical approximations to molecular wavepackets are essentially dependent on the relative phases between the wave components. Due to the need to keep this chapter to a reasonable size, we can mention here only a sample of original works (e.g., [202-205]) and some summaries [206-208]. In these, the reader will come across the Maslov index [209], which we pause to mention here, since it links up in a natural way to the modulus-phase relations described in Section III and with the phase-fiacing method in Section IV. The Maslov index relates to the phase acquired when the semiclassical wave function haverses a zero (or a singularity, if there be one) and it (and, particularly, its sign) is the consequence of the analytic behavior of the wave function in the complex time plane. 

In this section, the curl condition is extended to include the points of singularity as discussed in Appendix C. The study is meant to shed light as to the origin of... 

To continue, we assume the following situation We concentrate on an x-y plane, which is chosen to be perpendicular to the seam. In this way, the pseudomagnetic field is guaranteed to be perpendicular to the plane and will have a nonzero component in the z direction only. In addition, we locate the origin at the point of the singularity, that is, at the crossing point between the plane and the seam. With these definitions the pseudomagnetic field is assumed to be of the form [113]. 

These integrals can be terrifyingly difficult they involve the spatial coordinates of a pair of electrons and so are six-dimensional. They are singular, in the sense that the integrand becomes infinite as the distance between the electrons tends to zero. Each basis function could be centred on a different atom, and there is no obvious choice of coordinate origin in such a case. 

The connection in this context owes its origin to the existence of singularities, or regions of space-time in which known laws of physics presumably break down [schiff93]. That singularities must be a part of space-time is a celebrated result due to Hawking and Penrose, who proved this result assuming only that space-time is a smooth manifold. 

In other words, in normal cases the nature of equilibrium is determined only by the linear terms. This is also intuitively obvious since, as the trajectory approaches the singular point (at the origin), both x and y decrease indefinitely so that ultimately only the linear terms of the first order of magnitude remain. 

II) Given (6-44) with the singular point at the origin, the equilibrium is stable asymptotically if it is possible to determine a function V = Vd whose eulerian derivative W = Wd is of the sign opposite to that of Va. 

I) The existence of a stable singular point of (6-126) is the criterion for the existence of a stable periodic solution motion) of the original system (6-112). 

It should be appreciated that canonical correlation analysis, as the name implies, is about correlation not about variance. The first step in the algorithm is to move from the original data matrices X and Y, to their singular vectors, Ux and Uy, respectively. The singular values, or the variances of the PCs of X and Y, play no role. 

Standardized procedures were adopted with regard to sample preparation, recovery of toxicant, and chemical assay. In order to determine the nature and magnitude of penetrated residues, it was necessary to disassociate all extra-surface residues. The techniques originally developed to effect this separation and which were used in most of the DDT penetration studies have been described by Gunther 11). Certain modifications which have been developed subsequently in connection with the parathion studies are described in detail below since this phase of penetration studies assumes singular importance (see also 14). 

The development of the methods described in Section 9.2 was an important step in modeling polarization because it led to accurate calculations of molecular polarizability tensors. The most serious issue with those methods is known as the polarization catastrophe since they are unable to reproduce the substantial decrease of the total dipole moment at distances close to contact as obtained from ab initio calculations. As noted by Applequist et al. [49], and Thole [50], a property of the unmodified point dipole is that it may originate infinite polarization by the cooperative interaction of the two induced dipoles in the direction of the line connecting the two. The mathematical origins of such singularities are made more evident by considering a simple system consisting of two atoms (A and B) with isotropic polarizabilities, aA and c b. The molecular polarizability, has two components, one parallel and one perpendicular to the bond axis between A and B,... 

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