Continuum multiple scattering modeling

In Figure 4 our calculated cross sections for the 3cTg level are compared with the results of the Stleltjes moment theory (STHT) approach (25) and of the continuum multiple scattering model (CMSM)... 

Third, while these Ideas were developed (36) In the context of molecular photolonlzatlon, the continuum elgenchannel concept carries over without any fundamental change to electron-molecule scattering. Finally, while we have used one-electron wavefunctlons here, obtained with the multiple-scattering model, we emphasize that the elgenchannel concept Is a general one and we look forward to Its use In the analysis of more sophisticated, many-electron molecular continuum wavefunctlons. 

This part introduces variational principles relevant to the quantum mechanics of bound stationary states. Chapter 4 covers well-known variational theory that underlies modern computational methodology for electronic states of atoms and molecules. Extension to condensed matter is deferred until Part III, since continuum theory is part of the formal basis of the multiple scattering theory that has been developed for applications in this subfield. Chapter 5 develops the variational theory that underlies independent-electron models, now widely used to transcend the practical limitations of direct variational methods for large systems. This is extended in Chapter 6 to time-dependent variational theory in the context of independent-electron models, including linear-response theory and its relationship to excitation energies. 

Initial femtochemistry theoretical models were simply generalizations of those for the single-photon DIET processes, i.e., as dynamics induced by multiple electronic transitions (DIMET) [100]. The idea is simply that even if the excited state residence is too short to cause excitation to a ground state continuum after resonant scattering (tR < tc), it can still cause some vibrational excitation in the ground state. If resonant... 

Shalaginov and Romanov [18] have recently developed a continuum model and obtained an explicit formula for the displacement-displacement correlation function. Furthermore, both the uniaxial properties of the SmA phase and multiple reflection from the interfaces have been included in this theoretical model. It offers excellent agreement with the X-ray scattering data [9] acquired at a temperature well into the SmA phase of FPP (or H7F6EPP) [5-n-heptyl-2-(4-/i-perfluorohexylethanophenyl)pyrimi-dine]. Both the specular reflectivity and off-specular diffuse diffraction from 4-, 20-, and... 

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