Scattering theory close coupling

Alexander M H and Manolopoulos D E 1987 A stable linear reference potential algorithm for solution of the quantum close-coupled equations in molecular scattering theory J. Chem. Phys. 86 2044-50... 

The most accurate method for multilevel curve crossing problems is, of course, to solve the close-coupling differential equations numerically. This is not the subject here, however instead, we discuss the applications of the two-state semiclassical theory and the diagrammatic technique. With these tools we can deal with various problems such as inelastic scattering, elastic scattering with resonance, photon impact process, and perturbed bound state in a unified way. The overall scattering matrix 5, for instance, can be defined as... 

Theory. Usually we do not solve the fundamental equations directly. We use a theory, for example, Har-tree-Fock theory [3], Moller-Plesset perturbation theory [4], coupled-cluster theory [5], Kohn s [6, 7], Newton s [8], or Schlessinger s [9] variational principle for scattering amplitudes, the quasiclassical trajectory method [10], the trajectory surface hopping method [11], classical S-matrix theory [12], the close-coupling approximation... 

In the past decade, much progress has been made in the quantum mechanical theory of molecular reactive scattering, It has become possible, at least for very simple, collinearly dominated atom-diatom systems not having too many electrons, for one to carry out calculations of detailed state-to-state reactive cross sections. To date, converged close coupling (CC) results are available only for the simplest system, H + H2, but studies of isotopic variations... 

There is a significant scatter between the values of the Poiseuille number in micro-channel flows of fluids with different physical properties. The results presented in Table 3.1 for de-ionized water flow, in smooth micro-channels, are very close to the values predicted by the conventional theory. Significant discrepancy between the theory and experiment was observed in the cases when fluid with unknown physical properties was used (tap water, etc.). If the liquid contains even a very small amount of ions, the electrostatic charges on the solid surface will attract the counter-ions in the liquid to establish an electric field. Fluid-surface interaction can be put forward as an explanation of the Poiseuille number increase by the fluid ionic coupling with the surface (Brutin and Tadrist 2003 Ren et al. 2001 Papautsky et al. 1999). 

As indicated, the power law approximations to the fS-correlator described above are only valid asymptotically for a —> 0, but corrections to these predictions have been worked out.102,103 More important, however, is the assumption of the idealized MCT that density fluctuations are the only slow variables. This assumption breaks down close to Tc. The MCT has been augmented by coupling to mass currents, which are sometimes termed inclusion of hopping processes, but the extension of the theory to temperatures below Tc or even down to Tg has not yet been successful.101 Also, the theory is often not applied to experimental density fluctuations directly (observed by neutron scattering) but instead to dielectric relaxation or to NMR experiments. These latter techniques probe reorientational motion of anisotropic molecules, whereas the MCT equation describes a scalar quantity. Using MCT results to compare with dielectric or NMR experiments thus forces one to assume a direct coupling of orientational correlations with density fluctuations exists. The different orientational correlation functions and the question to what extent they directly couple to the density fluctuations have been considered in extensions to the standard MCT picture.104-108... 

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