Convergence of the perturbation theory expansion for spin-spin coupling constants

The convergence of the full perturbation theory expansion for the Fermi contact term in the spin-spin coupling constant of hydrogen fluoride has been studied. By examining the contribution of higher virtual states as the basis set is expanded to 18 atomic orbitals, it is shown that at this level of approximation the expansion does not converge. The need to also establish convergence before accepting values calculated from configuration interaction wavefunctions is discussed.The Puerto Rico Nuclear Center is operated by the University of Puerto Rico for the United States Atomic Energy Commission under Contract No. AT(40-1)-1833.     

Paraelastisches Verhalten von S2 −-Zentren in Alkalihalogeniden

The reorientation of S₂ ^? molecule ions on anion sites in alkali halide crystals under mechanical stress has been investigated by means of electron spin resonance and optical measurements. The reorientation rate is given by an Arrhenius relation. Tunneling in the ground state of libration is unimportant contrary to the case of the O₂ ^? center. The stress-induced dichroism permitted identification and assignment of two optical absorption bands of the S₂ ^? center.     

The integrated prism interpretation of multileg Mach-Zehnder interferometers based on multimode interference couplers

To simplify the driving conditions as well as to improve the wavelength response of multileg Mach-Zehnder interferometers (MZI) based on multimode interference (MMI) couplers we develop a new interpretation of these devices. Used for optical switching and for wavelength filtering, they are shown to work as active or passive integrated prisms. This analogy greatly facilitates the design of such components and simplifies the understanding of their functionality. The driving conditions of optical switches based on such multileg MZI are easility studied and will be reduced to basic active phase shifts. For wavelength filtering applications using such elements, a new design of the phased waveguide array is proposed which improves the characteristics of the filters.     

Simultaneous determination of labile proton concentration and exchange rate utilizing optimal RF power: Radio frequency power (RFP) dependence of chemical exchange saturation transfer (CEST) MRI

Chemical exchange saturation transfer (CEST) MRI is increasingly used to probe mobile proteins and microenvironment properties, and shows great promise for tumor and stroke diagnosis. However, CEST MRI contrast mechanism is complex, depending not only on the CEST agent concentration, exchange and relaxation properties, but also varying with experimental conditions such as magnetic field strength and RF power. Hence, it remains somewhat difficult to quantify apparent CEST MRI contrast for properties such as pH, temperature and protein content. In particular, CEST MRI is susceptible to RF spillover effects in that RF irradiation may directly saturate the bulk water MR signal, leading to an optimal RF power at which the CEST contrast is maximal. Whereas RF spillover is generally considered an adverse effect, it is noted here that the optimal RF power strongly varies with exchange rate, although with negligible dependence on labile proton concentration. An empirical solution suggested that optimal RF power may serve as a sensitive parameter for simultaneously determining the labile proton content and exchange rate, hence, allowing improved characterization of the CEST system. The empirical solution was confirmed by numerical simulation, and experimental validation is needed to further evaluate the proposed technique.     

Borrowing hydrogen: iridium-catalysed reactions for the formation of C-C bonds from alcohols

Alcohols have been employed as substrates for C-C bond-forming reactions which involve initial activation by the temporary removal of hydrogen to form an aldehyde. The intermediate aldehyde is converted into an alkene via a Horner-Wadsworth-Emmons reaction, nitroaldol and aldol reactions. The 'borrowed hydrogen' is then returned to the alkene to form a C-C bond.     

Concentration for Poisson U-statistics: Subgraph counts in random geometric graphs

Concentration bounds for the probabilities $\mathbb{P}(N\ge M+r)$ and $\mathbb{P}(N\le M?r)$ are proved, where $M$ is a median or the expectation of a subgraph count $N$ associated with a random geometric graph built over a Poisson process. The lower tail bounds have a Gaussian decay and the upper tail inequalities satisfy an optimality condition. A remarkable feature is that the underlying Poisson process can have a.s. infinitely many points.The estimates for subgraph counts follow from tail inequalities for more general local Poisson U-statistics. These bounds are proved using recent general concentration results for Poisson U-statistics and techniques involving the convex distance for Poisson processes.     

An experimental study of airfoil instability tonal noise with trailing edge serrations

This paper presents an experimental study of the effect of trailing edge serrations on airfoil instability noise. Detailed aeroacoustic measurements are presented of the noise radiated by an NACA-0012 airfoil with trailing edge serrations in a low to moderate speed flow under acoustical free field conditions. The existence of a separated boundary layer near the trailing edge of the airfoil at an angle of attack of 4.2 degree has been experimentally identified by a surface mounted hot-film arrays technique. Hot-wire results have shown that the saw-tooth surface can trigger a bypass transition and prevent the boundary layer from becoming separated. Without the separated boundary layer to act as an amplifier for the incoming Tollmien–Schlichting waves, the intensity and spectral characteristic of the radiated tonal noise can be affected depending upon the serration geometry. Particle Imaging Velocimetry (PIV) measurements of the airfoil wakes for a straight and serrated trailing edge are also reported in this paper. These measurements show that localized normal-component velocity fluctuations that are present in a small region of the wake from the laminar airfoil become weakened once serrations are introduced. Owing to the above unique characteristics of the serrated trailing edges, we are able to further investigate the mechanisms of airfoil instability tonal noise with special emphasis on the assessment of the wake and non-wake based aeroacoustic feedback models. It has been shown that the instability tonal noise generated at an angle of attack below approximately one degree could involve several complex mechanisms. On the other hand, the non-wake based aeroacoustic feedback mechanism alone is sufficient to predict all discrete tone frequencies accurately when the airfoil is at a moderate angle of attack.