We have investigated the size-dependent stability and structure of benzene, aluminum-benzene, and vanadium-benzene clusters. Motivated by gas-phase experimental studies performed by an experimental collaborator, we have used first-principle electronic structure methods to identify the structure of Al+(Bz)n, V+(Bz)n, and Bzn clusters. Our studies reveal that cationic aluminum-benzene clusters have a magic number of 13, and that its high stability may be understood by analyzing the structure of the cluster. We also investigate the structure of vanadium-benzene clusters which have a magic number of 2. Here I examine the benzene-cation and benzene-benzene interactions that lead to these magic numbers, as well as their geometric shell structures and their formation/solvation.

The focus of this thesis is to derive analytical tools for the design of infrared nondestructive tests in single and multi layer material bodies. This requires the predetermination of the parameters of the experiment such that the infrared image has the required resolution for defect detection. Inverse heat conduction in single and multi-layer materials is investigated to determine the required frequency of excitation in order to obtain a desired temperature at the observation point. We use analytical quadrupole representation to derive a polynomial relation to estimate the frequency of the periodic excitation as a function of the temperature amplitude at a given observation point within the body. The formula includes characteristic geometric and material parameters of the system. The polynomial formula can be an e ective design tool for quick frequency predetermination in the design of non-destructive testing experiments with infrared thermography. The convergence and accuracy of the formula is assessed by comparison with the analytical thermal quadrupole solution and experimental results. We also investigate the e ect of the nite length of the material domain in order to establish the range of applicability of a simpli ed formula based on semi-in nite domain assumption. The e ect of nite length is investigated analytically by using (i) Fourier series which accounts for transients and (ii) Time varying solution associated to the steady state solution when a purely periodic excitation is applied. These results are also compared with numerical solution obtained with commercial nite element software ANSYSTM.

This thesis includes introductions into the theory of nuclear quadrupole resonance (NQR) detection, a brief history of early developments in NQR, and the basic theory of Zeeman modulation and its effects upon NQR line shapes. A brief description of the individual pieces of apparatus and their contribution to the detection and recording of resonance signals is also included. The primary purpose of this research was to determine those parameters for operation of the apparatus which optimize recorded NQR signals from linear chlorinated compounds. Finally, the determination of the apparatus parameters for the four different compounds are summarized within this thesis.Ball State UniversityMuncie, IN 47306

Mass selective axial ejection of ions and mass analysis with a stability island with linear quadrupoles with added octopole fields are described. With mass selective axial ejection, quadrupoles with 2.0% and 2.6% added octopole fields have been tested and compared to a conventional quadrupole. The effects of trapping ions at different q values, excitation voltage, scan direction, balanced and unbalanced rf voltages on the rods, and dc applied between the rods have been investigated. The highest scan speeds and highest resolution are obtained with resonant excitation and ejection at high q (q = 0.8). With axial ejection, the quadrupole with a 2.0% added octopole field provides mass resolution and ejection efficiencies similar to a conventional rod set. Quadrupole, dipole and simultaneous dipole-dipole excitation between the x and y rod pairs were compared and no advantage was found with quadrupole or dipole-dipole excitation. The effects of scan speed were investigated and a resolution at half height of about 1600 is possible at scan speeds up to 5000 Th/s. Mass analysis using islands of stability was investigated with a quadrupole with2.0% added octopole field. The island of stability is formed with auxiliary excitation. The experiments confirm the predictions of the simulations. With the resolving dc applied to the quadrupole so that the Mathieu parameter a>0, conventional mass analysis with applied rf and dc and no auxiliary excitation is possible. In this case use of an island of stability yields similar peak shape and resolution. However with the polarity of the resolving dc reversed so that a<0, only very low resolution can be obtained; the added octopole prevents conventional mass analysis. By using a stability island when a<0, the resolution is substantially improved.

No description available.

The basic theories of Nuclear Quadrupole Resonance are outlined, together with some basic NMR theory and its application to double resonance techniques. An improved design of spectrometer using double resonance is presented, including a description of a new flow cryostat which can operate down to 4.2°K with low (250 cc/hour) consumption of liquid He. The whole apparatus may be used to detect NQR signals in solids over the frequency range 100 kHz-5 MHz. The theory of double resonance with spin mixing by continuous coupling (D R CC) is developed and illustrated by experiments performed on HCOOD, HDO and several nitrogen-containing compounds, including Imidazole. Further experiments were then carried out on samples dilute in deuterium, including the detection of NQR in formic acid (HCOOH) due to naturally abundant deuterium. Other experiments on proton-deuteron interactions in amide groups and in water molecules are also described and compared with results previously published on fully-deuterated amides and D₂0 as a water of crystallisation in L-serine hydrate. The NQR spectrum of Lanthanum Nicotinate Dihydrate is obtained using F.M. techniques and related to its structure. The theory of Zeeman NQR in spin 3/2 nuclei is developed with reference to the double resonance technique, and the measured quadrupole coupling constants of ²³Na and ²D in NaOH and some of its hydrates are discussed. Finally, some standard theories concerning proton relaxation times in solids at low temperatures (4°K-300°K) are outlined and related to some, measured relaxation times, illustrating their significance to the double resonance technique. The concluding chapter outlines a speculative proposal for a new spectrometer design.

Thesis (Ph.D.)--University of Missouri-Columbia, 2004. / Typescript. Vita. Includes bibliographical references. Also available on the Internet.

Thesis (Ph.D.)--University of Missouri-Columbia, 2004. / Typescript. Vita. Includes bibliographical references. Also available on the Internet.

No description available.

No description available.