No description available.

Thesis (Ph. D.)--University of Wisconsin--Madison, 1984. / Typescript. Vita. eContent provider-neutral record in process. Description based on print version record. Includes bibliographical references (leaves 185-189).

Thesis (Ph. D.)--Oregon State University, 2007. / Printout. Includes bibliographical references (leaves 218-225). Also available on the World Wide Web.

Understanding the radiolysis of impure water and resulting reactions is crucial to many fields. Reactions driven by low energy electrons (LEE) are of special interest, as high-energy radiation generates large quantities of these electrons, which then provide the energy for most subsequent reactions. Interfacially located reactions are also of particular interest, both as models for heterogeneously distributed reactions occurring during radiolysis, and in their own right, as radiation-driven reactions at interfaces are responsible for key processes such as corrosion and DNA damage. To study LEE-driven reactions at interfaces, thin-layered films of amorphous solid water (ASW) and methanol were grown under ultra-high vacuum conditions using molecular beam techniques. The films were exposed to a beam of low-energy (100eV or less) electrons, and studied using electron-stimulated desorption (ESD) and temperature programmed desorption (TPD). ESD studies indicated that methanol moves through a water film during deposition at 80 K but not at 50 K. This transport was not seen during thermal annealing, but radiation-induced mixing was observed at all temperatures. Major and minor LEE radiation products of pure methanol films were identified and found to be consistent with previous results. Products of LEE irradiated layered methanol/water films were determined for the first time using ESD and TPD spectra, and found to be limited to H₂, O, O₂, CH₂O, C₂H₆, CO, CO₂, CH₃OCH₃, and CH₃CH₂OH. The effect of adding methanol to an ASW film on the production in ASW of H₂ and O₂ was also examined. The interface created by the addition of CH₃OH to ASW was found to generate H₂ in previously non-reactive regions of the water film by increasing water-water and water-methanol reactions. Radiative mixing of CH₃OH and ASW enhanced this effect, presumably by increasing the region of disrupted H-bonding in the ASW. In contrast, the addition of CH₃OH at low coverages suppressed O₂ production in both unprocessed and preprocessed ASW layers. Modeling indicates that methanol scavenging of the O₂ precursor OH and of the reaction-driving electrons is responsible for this reduction in O₂ signal.

Thesis (Ph. D.)--University of Texas at Austin, 2008. / Vita. Includes bibliographical references.

No description available.

Thesis (M.S.)--Baylor University, 2008. / Includes bibliographical references (p. 70-75).

Typescript (Processed) / Errata slip inserted. / Spine title: Studies in collisional energy transfer of highly excited molecules. / Bibliography: leaves 143-167. / viii, 169 leaves : ill. ; 30 cm. / Title page, contents and abstract only. The complete thesis in print form is available from the University Library. / This thesis describes the studies made on several unimolecular reaction systems in order to obtain collisional energy transfer information on highly excited polyatomic molecules. Pressure-dependant very low-pressure pyrolysis (VLPP) and infrared multiphoton decomposition (IRMPD) experimental techniques are used. / Thesis (Ph.D.)--University of Adelaide, 1989

The research presented in this thesis was carried out as part of a collaboration between the groups of Dr Tanja van Mourik at the School of Chemistry, University of St Andrews and Professor Jonathan Tennyson at the Department of Physics and Astronomy at University College London. This thesis presents State-Averaged Complete Active Space Self Consistent Field (SA-CASSCF) calculations on nucleic acid bases, deoxyribose and phosphoric acid H₃PO₄). In the case of uracil, for comparison, Multireference Configuration Interaction calculations were also performed. The SA-CASSCF orbitals were subsequently used in R-matrix electron scattering calculations using the close-coupling model. Of major importance for obtaining accurate SA-CASSCF results is the choice of the active space and the number of calculated states. Properties such as the electronic energy, number of configurations, excitation energy and dipole moment were considered in the choice of active space. Electron-collision calculations were performed on two of the most stable isomers of phosphoric acid, a weakly dipolar form with all OH groups pointing up and a strongly dipolar form where one OH group points down. A broad shape resonance at about 7 eV was found for both isomers. Ten-state close-coupling calculations suggest the presence of narrow, Feshbach resonances in a similar energy region. Elastic and electronically inelastic cross sections were calculated for both isomers. The R-matrix calculations on uracil were done by the group from UCL. R-matrix calculations are currently being done on guanine. Scattering calculations on the other DNA bases will be performed in the near future.

A two-dimensional model of the resonant electron-molecule collision processes with one nuclear and one electronic degree of freedom introduced by Houfek, Rescigno and McCurdy [Phys. Rev. A 73, 032721 (2006)] and a similar two- dimensional model of the dissociative recombination with potential proposed by Hamilton [Ph.D. thesis, University of Colorado, (2003)] are formulated within the time-dependent framework and solved numerically using the finite-element method with the discrete variable representation basis, the exterior complex scaling method and the generalized Crank-Nicolson method. On the model of electron-molecule collisions we illustrate how the time-dependent calculations can provide a deep insight into the origin of oscillatory structures in the vibrational excitation cross sections if one evaluates the cross sections not only at sufficiently large time to obtain the final cross sections, but rather at several characteristic times which are given by the evolution of the system. With use of the time- dependent calculations we demonstrate the complex nature of the dissociative recombination model dynamics and we propose the interpretation of the recom- bination process mechanism. We also propose few techniques for the explanation of the sharp structures in the dissociative recombination cross sections...