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Thesis (Ph.D.)--University of Central Florida, 2009. / Adviser: Viatcheslav Kokoouline. Includes bibliographical references (p. 138-149).

A simple theory relating the dynamics of electrons to the long-range properties of the molecular ionic core is developed for asymmetric top molecules in general and water in particular. It is combined with the molecular version of multichannel quantum defect theory developed by Fano and Jungen and applied to the resonance-enhanced multiphoton ionization spectra of Child and Glab (M. S. Child and W. G. Glab, J. Chem. Phys., 2001, 112, 3754-3765), the mass-analysed threshold ionization spectra of Dickinson et al. (H. Dickinson, S. R. Mackenzie and T. P. Softley, Phys. Chem. Chem. Phys., 2000, 2, 4669-4675) and the as-yet unpublished work of Glab on the photoelectron branching ratios of the nd and nf Rydberg lines of the water molecule. The effect of resonances between electronic and rotational motion in Rydberg molecules is investigated using multichannel quantum defect theory with special reference to the time-resolved wave packet experiments of Smith et al. (R. A. L. Smith, J. R. R. Verlet, E. D. Boleat, V. G. Stavros and H. H. Fielding, Faraday Discuss., 2000, 115, 63-70).

<p>This dissertation discusses theoretical methods for describing photoionization in different systems in the context of time-dependent and time-independent non-relativistic and time-independent relativistic systems. We introduce a multichannel quantum defect theory (MQDT) model for describing photoionization in the context of pump-probe experiments. The basics of MQDT are introduced and specialized to the argon atom. Two energy regimes are studied in detail and compared to the experiment: (i) a perturbative calculation describing the dynamics of an autoionizing wave packet, (ii) a time-resolved calculation describing the two-photon ionization of a deeply bound wave packet. In both cases, the model accurately describes the relative ionization with respect to the two spin-orbit split thresholds of the ion and the oscillations shown in the delay between the pump and probe. We finalize with a brief presentation, which is primarily pedagogical, of how to use MQDT inside a finite box.</p> <p>Next, we use MQDT to describe the ytterbium atom in different energy regimes and varying degrees of approximation. The motivation behind this lies in the context of quantum information science, but our study is only concerned with calculating atomic properties. We start with a minimal MQDT model to describe the data observed in the experiment, followed by the presentation of an ab initio two-electron model. Both models compare very well to the experiment, and the ab initio method compares favorably with older spectroscopic results. In addition, we show unpublished results that incorporate the hyper-fine effects into the approximate model.</p> <p>Finally, we present an implementation of the two-electron variational R-matrix method for the Dirac equation, including the complete derivation of the solution of the Dirac equation in a central potential. We provide explicit analytic forms for the solutions of the Coulomb potential and use them to derive the generalized quantum defect parameters. A discussion of the variational R-matrix method for the Dirac equation in single and multichannel contexts is presented, with sample calculations for the beryllium and radium atoms. A chapter that summarizes and points to future work for each one of the projects concludes the work.</p>

The purpose of this work and the project under which it was created is to develop, compare and validate several theoretical approaches and computation methods used to calculate the cross sections of dissociative recombination. For the most part it is con- cerned with the indirect dissociative recombination of molecular ions of H+ 2 in the singlet ungerade channels computed with three distinct approaches. First, the fully numerically solvable two-dimensional approach developed at ÚTF MFF UK as a part of my master's thesis. Second, a vibrational frame transformation method based on the work of Chang and Fano [E. S. Chang and U. Fano, Phys. Rev. A 6, 173 (1972)] and then enhanced into a full energy-dependent form by Gao and Greene [H. Gao and C. H. Greene, J. Chem. Phys. 91, 3988 (1989)], [H. Gao and C. H. Greene, Phys. Rev. A 42, 6946 (1990)], fur- ther improved by our own revisions. Third, a two-dimensional R-matrix method based on matching exact 2D solutions from a small interaction region to asymptotic solutions in the non-interacting region. We thoroughly discuss the various advantages and caveats of these methods and, in the later chapters, present our work on employing them for the realistic recombination of HeH+ + e− . Furthermore, we attempt to extend the presented models to the description of the...

Konforme Feldtheorien (CFT) spielen eine Schlüsselrolle in der modernen theoretischen Physik. Mit CFT beschreibt man reale physikalische Systeme bei Kritikalität. Dank der AdS/CFT-Korrespondenz spielt sie auch bei der Untersuchung der Quantengravitation eine zentrale Rolle. Auf der Seite der CFT steht die N=4 supersymmetrische Yang-Mills (SYM) Theorie. Diese Arbeit dreht sich hauptsächlich um die supersymmetrische Wilson-Linie und ihre Interpretation als konformer Defekt in N=4 SYM. Insbesondere konzentrieren wir uns auf Anregungen, die auf dem Defekt lokalisiert sind, sogenannte Einfügungen, deren Korrelatoren durch eine eindimensionale CFT beschrieben werden. Das erste Hauptergebnis dieser Arbeit ist ein effizienter Algorithmus zur Berechnung von Mehrpunkt Korrelationsfunktionen von Skalareinfügungen auf der Wilson-Linie bis zur nächsten Ordnung bei schwacher Kopplung kodieren. Es werden verschiedene Berechnungen solcher Vier-, Fünf- und Sechspunkt-Korrelatoren gezeigt und ihre Eigenschaften diskutiert. Darüber hinaus wird am Beispiel der Vierpunkt-Funktion die Leistungsfähigkeit der Ward-Identitäten veranschaulicht, die für die Ableitung eines Ergebnisses nächster, vorletzter und führender Ordnung entscheidend sind. Dank dieser perturbativen Ergebnisse vermuten wir eine Mehrpunkt-Erweiterung der Ward-Identitäten, die von den Vier-Punkt-Funktionen erfüllt werden. Diese nichtperturbativen Beschränkungen erweisen sich als fundamentale Bestandteile des Bootstraps einer Fünfpunkt-Funktion bei starker Kopplung. Zum Abschluss dieser Arbeit definieren wir eine inhärent eindimensionale Mellin-Amplitude auf der nichtperturbativen Ebene mit geeigneten Subtraktionen und analytischen Fortsetzungen. Die Effizienz des 1d-Mellin-Formalismus zeigt sich auf der perturbativen Ebene. Man findet einen Ausdruck in geschlossener Form für die Mellin-Transformation von Kontaktwechselwirkungen führender Ordnung, den man verwendet, um CFT-Daten zu extrahieren. / Conformal field theory (CFT) plays a key role in modern theoretical physics. Through CFT we describe real physical systems at criticality and fixed points of the renormalization group flow. It is also central in the study of quantum gravity, thanks to the AdS/CFT correspondence. This thesis originates in the context of the N=4 supersymmetric Yang-Mills (SYM) theory, which represents the CFT side of this correspondence. This work mainly revolves around the supersymmetric Wilson line and its interpretation as a conformal defect in N=4 SYM. Particularly, we focus on excitations localized on the defect called insertions, whose correlators are described by a one-dimensional CFT. The first main result of this work is an efficient algorithm for computing multipoint correlation functions of scalar insertions on the Wilson line, consisting of recursion relations encoding the possible interactions up to next-to-leading order at weak coupling. We show various computations of such four-, five- and six-point correlators, and discuss their properties. Moreover, we use the four-point function case to illustrate the power of the Ward identities, which are crucial in deriving a next-to-next-to-leading order result. Thanks to these perturbative results, we find a family of differential operators annihilating our correlation functions, which we conjecture to be a multipoint extension of the Ward identities satisfied by the four-point functions. These non-perturbative constraints are shown to be fundamental ingredients in the bootstrap of a five-point function at strong coupling. To conclude this thesis, we define an inherently one-dimensional Mellin amplitude at the non-perturbative level with appropriate subtractions and analytical continuations. The efficiency of the 1d Mellin formalism is manifest at the perturbative level. We find a closed-form expression for the Mellin transform of leading order contact interactions and use it to extract CFT data.