An application of chemometric techniques to analyze the effects of the wave function modifications on the intermolecular stretching frequencies of the hydrogen-bonded complexes

Factorial design and principal component models are used to determine how ab initio H-bond stretching frequencies depend on characteristics of the molecular orbital wave functions of acetylene–HX, ethylene–HX and cyclopropane–HX π-type hydrogen complexes with X=F, Cl, CN, NC and CCH. The results obtained for the three sets of complexes show that factorial design and principal component analyses complement each other. Factorial design calculations clearly show that these frequencies are affected mostly by inclusion of electron correlation on the calculation level. On average, their values are increased by about 25 cm⁻¹ due to a change from the Hartree–Fock (HF) to Möller–Plesset 2 (MP2) level. Valence, diffuse and polarization main effects as well as valence–diffuse, diffuse–correlation and polarization–correlation interaction effects are also important to better describe a factorial model to the H-bond stretching frequencies of these hydrogen complexes. This simplified model has been successful in reproducing the complete ab initio results, which correspond to two hundred and forty calculations. Principal component analyses applied only to hydrogen-bonded complexes whose experimental frequencies are known, has revealed that the six-dimensional original space can be accurately represented by a bidimensional space defined by two principal components. Its graphical representation reveals that the experimental intermolecular stretching frequencies are in closest agreement with the MP2/6–31+G and MP2/6–311+G ab initio results.     

Magnetotransport Calculations for Two-Dimensional Electrons with Spin-Orbit Interaction

We present calculations of the magnetoconductivity in a two-dimensional electron system including the Rashba spin-orbit interaction. Essential for these calculations is an extension of the self-consistent Born approximation which takes into account the electron spin degree of freedom. The calculated magnetoconductivity exhibits, besides the beating in the Shubnikov-de Haas oscillations, a modulation related to the spin-orbit induced crossings of Landau levels, as a consequence of spin-conserving scattering between spin-orbit coupled states.     

Anthocyanin composition of the red wine Babić affected by maceration treatment

Identification of anthocyanins in the wine made of the Croatian autochthonous grape variety of Babić (Vitis vinifera L.) was carried out and their profile was determined by means of high-performance liquid chromatography with diode array and mass spectrometric detection. Dependence of anthocyanins content and profile on maceration treatment conditions was investigated. Statistically significant differences of anthocyanins concentration in wines Babić produced by various maceration treatments were confirmed by the use of multivariate analysis of variances. The investigation results indicated that the maceration temperature exerts higher influence on anthocyanins concentration than the duration of maceration. In addition, on the basis of anthocyanin composition and using different multivariate statistical analyses, differentiation of wines Babić according to maceration treatments was procured.     

STATIONARY TANGENT: THE DISCRETE AND NON-SMOOTH CASE

Abstract. In Keich (2000 ),we define a stationary tangent process, or a locally optimal stationary approximation, to a real non-stationary smooth Gaussian process. This paper extends the idea by constructing a discrete tangent – a `locally' optimal stationary approximation – for a discrete time, real Gaussian process. Analogously to the smooth case, our construction relies on a generalization of the recursion formula for the orthogonal polynomials of the spectral distribution function. More precisely, we use a generalization of the Schur parameters to identify the stationary tangent. By way of discretizing, we later demonstrate how this tangent can be used to obtain `good' local stationary approximations to non-smooth continuous time, real Gaussian processes. Further, we demonstrate how, analogously to the curvatures in the smooth case, the Schur parameters can be used to determine the order of stationarity of a non-smooth process.     

Alternating-direction implicit (ADI) formulation of the finite-difference time-domain (FDTD) method: algorithm and material dispersion implementation

The alternating-direction implicit finite-difference time-domain (ADI-FDTD) technique is an unconditionally stable time-domain numerical scheme, allowing the /spl Delta/t time step to be increased beyond the Courant-Friedrichs-Lewy limit. Execution time of a simulation is inversely proportional to /spl Delta/t, and as such, increasing /spl Delta/t results in a decrease of execution time. The ADI-FDTD technique greatly increases the utility of the FDTD technique for electromagnetic compatibility problems. Once the basics of the ADI-FDTD technique are presented and the differences of the relative accuracy of ADI-FDTD and standard FDTD are discussed, the problems that benefit greatly from ADI-FDTD are described. A discussion is given on the true time savings of applying the ADI-FDTD technique. The feasibility of using higher order spatial and temporal techniques with ADI-FDTD is presented. The incorporation of frequency dependent material properties (material dispersion) into ADI-FDTD is also presented. The material dispersion scheme is implemented into a one-dimensional and three-dimensional problem space. The scheme is shown to be both accurate and unconditionally stable.     

Atomic layer chemical vapour deposition of copper

Copper films with (1 1 1) texture are of crucial importance in integrated circuit interconnects. We have deposited strongly (1 1 1)-textured thin films of copper by atomic layer deposition (ALD) using [2,2,6,6-tetramethyl-3,5-heptadionato] Cu(II), Cu(thd)₂, as the precursor. The dependence of the microstructure of the films on ALD conditions, such as the number of ALD cycles and the deposition temperature was studied by X-ray diffraction, scanning electron microscopy (SEM), and transmission electron microscopy. Analysis of (1 1 1)-textured films shows the presence of twin planes in the copper grains throughout the films. SEM shows a labyrinthine structure of highly connected, large grains developing as film thickness increases. This leads to low resistivity and suggests high resistance to electromigration.     

Time-resolved spectroscopy of infrared active vibrations in 2,5-dioctyloxy poly(phenylene vinylene) films

We report on picosecond time resolved spectroscopy of photogenerated infrared active vibrations in thin films of 2,5-dioctyloxy poly(phenylene vinylene). We excited the films by ?4 ps long pulses of 565 nm laser light with 2×10¹³ photons/cm² per pulse and repetition rate of 76 MHz. We then followed the temporal evolution of the infrared active vibrational (IRAV) spectrum using a subsequent, variably delayed, weak tunable IR probe pulses of similar temporal duration. Under these conditions, we show clear spectroscopic evidence for photogenerated infrared active vibrations at times which are shorter than our temporal resolution (<4 ps). We suggest that the transient IRAV absorption is due to secondary polarons formation following exciton dissociation.