Analytical expressions

The effects of pressure are especially sensitive at high temperatures. The analytical expression [4.71] given by the API is limited to reduced temperatures less than 0.8. Its average error is about 5%. 

For each frequency 100 points were taken along a line running from the surface of the conductor into a depth of 30 mm in that region below the coil, where the maximum eddy currents are located (dashed vertical lines in the sketch). These data are fitted by appropriate polynomials to obtain an analytical expression for s (to, z) in the frequency and depth interval mentioned above. 

In general, the phonon density of states g(cn), doi is a complicated fimction which can be directly measured from experiments, or can be computed from the results from computer simulations of a crystal. The explicit analytic expression of g(oi) for the Debye model is a consequence of the two assumptions that were made above for the frequency and velocity of the elastic waves. An even simpler assumption about g(oi) leads to the Einstein model, which first showed how quantum effects lead to deviations from the classical equipartition result as seen experimentally. In the Einstein model, one assumes that only one level at frequency oig is appreciably populated by phonons so that g(oi) = 5(oi-cog) and, for each of the Einstein modes. is... 

Solving this diflfiision problem yields an analytical expression for the time-dependent escape probability q(t) ... 

Voth G A 1990 Analytic expression for the transmission coefficient in quantum mechanical transition state theory Chem. Phys. Lett. 170 289... 

A further model Hamiltonian that is tailored for the treatment of non-adiabatic systems is the vibronic coupling (VC) model of Koppel et al. [65]. This provides an analytic expression for PES coupled by non-adiabatic effects, which can be fitted to ab initio calculations using only a few data points. As a result, it is a useful tool in the description of photochemical systems. It is also very useful in the development of dynamics methods, as it provides realistic global surfaces that can be used both for exact quantum wavepacket dynamics and more approximate methods. 

Consider a periodic function x(t) that repeats between t = —r/2 and f = +r/2 (i.e. has period t). Even though x t) may not correspond to an analytical expression it can be written as the superposition of simple sine and cosine fimctions or Fourier series, Figure 1.13. 

A drawback of the SCRF method is its use of a spherical cavity molecules are rarely exac spherical in shape. However, a spherical representation can be a reasonable first apprc mation to the shape of many molecules. It is also possible to use an ellipsoidal cavity t may be a more appropriate shape for some molecules. For both the spherical and ellipsoi cavities analytical expressions for the first and second derivatives of the energy can derived, so enabling geometry optimisations to be performed efficiently. For these cavil it is necessary to define their size. In the case of a spherical cavity a value for the rad can be calculated from the molecular volume ... 

The summation is over the different types of ion in the unit cell. The summation ca written as an analytical expression, depending upon the lattice structure (the orij Mott-Littleton paper considered the alkali halides, which form simple cubic lattices) evaluated in a manner similar to the Ewald summation this typically involves a summc over the complete lattice from which the explicit sum for the inner region is subtractec... 

Since the Flory-Huggins theory provides us with an analytical expression for AG , in Eq. (8.44), it is not difficult to carry out the differentiations indicated above to consider the critical point for miscibility in terms of the Flory-Huggins model. While not difficult, the mathematical manipulations do take up too much space to include them in detail. Accordingly, we indicate only some intermediate points in the derivation. We begin by recalling that (bAGj Ibn ) j -A/ii, so by differentiating Eq. (8.44) with respect to either Ni or N2, we obtain... 

A general, approximate, short-cut design procedure for adiabatic bubble tray absorbers has not been developed, although work has been done in the field of nonisothermal and multicomponent hydrocarbon absorbers. An analytical expression which will predict the recovery of each component provided the stripping factor, ie, the group is known for each component on each tray of the column has been developed (102). This requires knowledge... 

The iategral can be found graphically if the equiUbrium line is curved. An analytical expression for the iategral is available for the case where both the equihbrium and operating lines are linear (5) ... 

Total Upflow in an Ideal Plant. The sum of the upflows from all of the stages in the ideal plant, or more simply, the total upflow, is the area enclosed by the cascade shown in Figure 4. An analytical expression for this quantity is obtained as the summation of all the stage upflows in the enriching section expressed as an integral ... 

The widespread availabihty and utihzation of digital computers for distillation calculations have given impetus to the development of analytical expressions for iregression equation and accompanying regression coefficients that represent the DePriester charts of Fig. 13-14. Regression equations and coefficients for various versions of the GPA convergence-pressure charts are available from the GPA. 

If the displacements of the atoms are given in terms of the harmonic normal modes of vibration for the crystal, the coherent one-phonon inelastic neutron scattering cross section can be analytically expressed in terms of the eigenvectors and eigenvalues of the hannonic analysis, as described in Ref. 1. 

A variety of methodologies have been implemented for the reaction field. The basic equation for the dielectric continuum model is the Poisson-Laplace equation, by which the electrostatic field in a cavity with an arbitrary shape and size is calculated, although some methods do not satisfy the equation. Because the solute s electronic strucmre and the reaction field depend on each other, a nonlinear equation (modified Schrddinger equation) has to be solved in an iterative manner. In practice this is achieved by modifying the electronic Hamiltonian or Fock operator, which is defined through the shape and size of the cavity and the description of the solute s electronic distribution. If one takes a dipole moment approximation for the solute s electronic distribution and a spherical cavity (Onsager s reaction field), the interaction can be derived rather easily and an analytical expression of theFock operator is obtained. However, such an expression is not feasible for an arbitrary electronic distribution in an arbitrary cavity fitted to the molecular shape. In this case the Fock operator is very complicated and has to be prepared by a numerical procedure. 

The amplitude of the elastic scattering, Ao(Q), is called the elastic incoherent structure factor (EISF) and is determined experimentally as the ratio of the elastic intensity to the total integrated intensity. The EISF provides information on the geometry of the motions, and the linewidths are related to the time scales (broader lines correspond to shorter times). The Q and ft) dependences of these spectral parameters are commonly fitted to dynamic models for which analytical expressions for Sf (Q, ft)) have been derived, affording diffusion constants, jump lengths, residence times, and so on that characterize the motion described by the models [62]. 

This reasoning was set forth by Johnston and Rapp [1961] and developed by Ovchinnikova [1979], Miller [1975b], Truhlar and Kupperman [1971], Babamov and Marcus [1981], and Babamov et al. [1983] for reactions of hydrogen transfer in the gas phase. A similar model was put forth in order to explain the transfer of light impurities in metals [Flynn and Stoneham 1970 Kagan and Klinger 1974]. Simple analytical expressions were found for an illustrative model [Benderskii et al. 1980] in which the A-B and B-C bonds were assumed to be represented by parabolic terms. 

An analytical expression [unpublished] describing this behavior is derived in A-6-1.5... 

Since non-ideal gases do not obey the ideal gas law (i.e., PV = nRT), corrections for nonideality must be made using an equation of state such as the Van der Waals or Redlich-Kwong equations. This process involves complex analytical expressions. Another method for a nonideal gas situation is the use of the compressibility factor Z, where Z equals PV/nRT. Of the analytical methods available for calculation of Z, the most compact one is obtained from the Redlich-Kwong equation of state. The working equations are listed below ... 

Two types of boundary conditions are considered, the closed vessel and the open vessel. The closed vessel (Figure 8-36) is one in which the inlet and outlet streams are completely mixed and dispersion occurs between the terminals. Piston flow prevails in both inlet and outlet piping. For this type of system, the analytic expression for the E-curve is not available. However, van der Laan [22] determined its mean and variance as... 

The analytical expression for the Kekule type has also been derived [16] but omitted here for simplicity. 

Since only one molecule is added to (or removed from) the system, U is simply the interaction of the added (or removed) molecule with the remaining ones. If one attempts to add a new molecule, N is the number of molecules after addition, otherwise it is the number of molecules prior to removal. If a cutoff for the interaction potential is employed, long-range corrections to must be taken into account because of the density change of /As. Analytic expressions for these corrections can be found in the appendix of Ref. 33. 

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