ALBERT

Description: Effect of mass entrainment from vacuum tank and electrode erosion on plasma velocity determined from mass flow and thrust of Hall accelerator

Description: The geometric structure of Cr(CO)6 is optimized at the modified coupled pair functional (MCPF), single and double excitation coupled-cluster (CCSD) and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), and the force constants for the totally symmetric representation are determined. The geometry of Cr(CO)5 is partially optimized at the MCPF, CCSD, and CCSD(T) levels of theory. Comparison with experimental data shows that the CCSD(T) method gives the best results for the structures and force constants, and that remaining errors are probably due to deficiencies in the one-particle basis sets used for CO. The total binding energies of Cr(CO)6 and Cr(CO)5 are also determined at the MCPF, CCSD, and CCSD(T) levels of theory. The CCSD(T) method gives a much larger total binding energy than either the MCPF or CCSD methods. An analysis of the basis set superposition error (BSSE) at the MCPF level of treatment points out limitations in the one-particle basis used. Calculations using larger basis sets reduce the BSSE, but the total binding energy of Cr(CO)6 is still significantly smaller than the experimental value, although the first CO bond dissociation energy of Cr(CO)6 is well described. An investigation of 3s3p correlation reveals only a small effect. In the largest basis set, the total CO binding energy of Cr(CO)6 is estimated to be 140 kcal/mol at the CCSD(T) level of theory, or about 86 percent of the experimental value. The remaining discrepancy between the experimental and theoretical value is probably due to limitations in the one-particle basis, rather than limitations in the correlation treatment. In particular an additional d function and an f function on each C and O are needed to obtain quantitative results. This is underscored by the fact that even using a very large primitive set (1042 primitive functions contracted to 300 basis functions), the superposition error for the total binding energy of Cr(CO)6 is 22 kcal/mol at the MCPF level of treatment.

Description: Effect of mass entrainment from vacuum tank and electrode erosion on plasma velocity determined from mass flow and thrust of Hall accelerator

Description: The equilibrium bond distance in methane was optimized using coupled-pair functional and contracted CI wave functions, and a Gaussian basis that includes g-type functions on carbon and d-type functions on hydrogen. The resulting bond distance, when corrected for core-valence correlation effects, agrees with the experimental value of 2.052 a(0) to within the experimental uncertainty of 0.002 a(0). The main source of error in the best previous studies, which showed discrepancies with experiment of 0.007 a(0) is shown to be basis set incompleteness. In particular, it is important that the basis set be close to saturation, at least for the lower angular quantum numbers.

Description: Analytical and experimental study of fluid mechanics of magnetically balanced electric arcs in supersonic cross flows

Description: Fluid mechanics of magnetically balanced arcs in supersonic external flows

Description: Arc heated plasma expansion through nozzle, observing population inversion of neutral carbon self-absorption UV atomic line

Description: Nonequilibrium excitation in recombining nitrogen plasma nozzle flows

Description: The feasibility was studied of developing a novel particle track detector based on the detection of 1p-1s emission radiation from electron bubbles in liquid helium. The principles, design, construction, and initial testing of the detection system have been described in previous reports. The main obstacle encountered was the construction of the liquid-helium tight infrared windows. Despite numerous efforts in testing and redesigning the windows, the problem of window leakage at low temperature persisted. Due to limited time and resources, attention was switched to investigating the possibility of using room-temperature liquid as the detection medium. A possible mechanism was the detection of de-excitation radiation emitted from localized electrons in common liquids where electrons exhibit low mobilities, as suggested in the previous report. The purity of the liquid is critical in this method as the dissolved impurities (such as oxygen), even in trace amounts, will act as scavengers of electrons. Another mechanism is discussed whereby the formation of the superoxide ions by electron scavenging behavior of dissolved oxygen is exploited to detect the track of ionizing particles. An experiment to measure the ionization current produced in a liquid by a pulsed X-ray beam in order to study propertiies of the ions is also reported.

Description: The geometric structures and energetics of Cr(CO)6 and Cr(CO)5 are determined at the modified coupled-pair functional, single and double excitation coupled-cluster (CCSD), and CCSD(T) levels of theory. For Cr(CO)6, the structure and force constants for the totally symmetric representation are in good agreement with experimental data once basis set constants are taken into account. In the largest basis set at the CCSD(T) level of theory, the total binding energy of CR(CO)6 is estimated at around 140 kcal/mol, or about 86 percent of the experimental value. In contrast, the first bond energy of Cr(CO)6 is very well described at the CCSD(T) level of theory, with the best estimated value of 38 kcal/mol being within the experimental uncertainty.