Intermolecular Interactions in 8-Aza-D-Homogonane Crystals and their Manifestation in the IR Spectra

Crystalline modifications of 8-aza-D-homogon-1,3,5(10),13-tetraen-12,17a-dione have been investigated by IR spectroscopy and x-ray structural analysis. It is shown that this compound crystallizes from solutions of chloroform with hexane in the form of a solvate comprised of chelate hydrogen bonds between the hydrogen atom of the chloroform molecule and the oxygen atoms of the carbonyl groups of the 8-azasteroid molecule. A relation between the changes in the characteristic absorption bands of the CH₂-, C=O-, and I=C groups and the structure of the crystalline modifications has been established.     

Partially Classical States of a Boson Field

Employing positive-definiteness arguments we analyse Boson field states, which combine classical and quantum mechanical features (signal and noise), in a constructive manner. Mathematically, they constitute Bauer simplexes within the convex, weak-*-compact state space of the C*-Weyl algebra, defined by a presymplectic test function space (smooth one-Boson wave functions) and are affinely homeomorphic to a state space of a classical field. The regular elements are expressed in terms of weak distributions (probability premeasures) on the dual test function space. The Bauer simplex arising from the bare vacuum is shown to generalize the quantum optical photon field states with positive P-functions.     

Application of Pulsed Traveling Hydrogen Arcs for Metal Oxide Reduction

A plasma reactor that has a transient traveling arc has been used to study hydrogen in relation to in-flight reduction of metal oxide particles. Experiments were done to determine the nature of the arc and its interaction with the reactor gas. The lifetime of the excited atomic hydrogen was measured and it was found to be more than 4 ms after the arc had ceased. Powders and tablets of oxides were exposed to the pulsed-arc treated hydrogen and found to react much more rapidly and intensely than when exposed to hot molecular hydrogen. The results suggest that atomic hydrogen will exist throughout the volume of such a reactor for a period that is sufficient to reduce particles of FeO, Cr₂O₃, and TiO₂.     

The elastic theory of a single DNA molecule

We study the elastic responses of double-(ds) and single-stranded (ss) DNA at external force fields. A double-strand-polymer elastic model is constructed and solved by path integral methods and Monte Carlo simulations to understand the entropic elasticity, cooperative extensibility, and supercoiling property of dsDNA. The good agreement with experiments indicates that short-ranged base-pair stacking interaction is crucial for the stability and the high deformability of dsDNA. Hairpin-coil transition in ssDNA is studied with generating function method. A threshold force is needed to pull the ssDNA hairpin patterns, stabilized by base pairing and base-pair stacking, into random coils. This phase transition is predicted to be of first order for stacking potential higher than some critical level, in accordance with experimental observations.     

Diphenylmethane transformations over boron trifluoride modified alumina and silica-alumina

Transformations of diphenylmethane were investigated in a flow system in the presence of alumina and silica-alumina modified with boron trifluoride at atmospheric pressure and elevated temperatures. Hydrogen transfer reaction was observed on addition of tetralin to the substrate stream. This revised version was published online in August 2006 with corrections to the Cover Date.     

Discrete limit theorems for general Dirichlet series. III

Here we prove a limit theorem in the sense of the weak convergence of probability measures in the space of meromorphic functions for a general Dirichlet series. The explicit form of the limit measure in this theorem is given. Partially supported by Lithuanian Foundation of Studies and Science     

多目标半定规划的互补弱鞍点和G-鞍点最优性条件

对于含矩阵函数半定约束和多个目标函数的多目标半定规划问题，给出Lagrange函数在弱有效意义下的互补弱鞍点和Geofrrion恰当有效意义下的G-鞍点的定义及其等价定义．然后，在较弱的凸性条件下，利用含矩阵和向量约束的择一性定理，建立多目标半定规划的互补弱鞍点和G-鞍点充分必要条件．     

Rotational spectra, conformational structures, and dipole moments of thiodiglycol by jet-cooled FTMW and ab initio calculations

The rotational spectra of three low-energy conformers of thiodiglycol (TDG) (HOCH₂CH₂SCH₂CH₂OH) have been measured in a molecular beam using a pulsed-nozzle Fourier-transform microwave spectrometer. To determine the likely conformational structures with ab initio approach, conformational structures of 2-(ethylthio)ethanol (HOEES) (CH₃CH₂SCH₂CH₂OH) were used as starting points together with the consideration of possible intramolecular hydrogen bonding in TDG. Three lower-energy conformers have been found for TDG at the MP2=Full/6311G** level and ab initio results agree nicely with experimentally determined rotational constants. In addition, Stark measurements were performed for two of the three conformers for dipole moment determinations, adding to our confidence of the conformational structure matches between experimental observations and ab initio calculations. Of the three lower-energy conformers, one displays a compact folded-like structure with strong hydrogen bonding between the two hydroxyl groups and the central sulfide atom. Two other conformers have relatively open chain-like structures with hydrogen bonding between each of the hydroxyl groups to the central sulfur atom, of which one has pure b-type dipole moment according to the ab initio results.     

Millimeter and submillimeter wave spectroscopic investigations into the rotation-tunneling spectrum of gGg ethylene glycol, HOCH2CH2OH

The rotation-tunneling spectrum of the second most stable gGg^′ conformer of ethylene glycol (1,2-ethanediol) in its ground vibrational state has been studied in selected regions between 77 and 579 GHz. Compared to the study of the more stable aGg^′ conformer, a much larger frequency range was studied, resulting in a much extended frequency list covering similar quantum numbers, J?55 and K_a?19. While the input data were reproduced within experimental uncertainties up to moderately high values of J and K_a larger residuals remain at higher quantum numbers. The severe mixing of the states caused by the Coriolis interaction between the two tunneling substates is suggested to provide a considerable part of the explanation. In addition, a Coriolis interaction of the gGg^′ ground vibrational state with an excited state of the aGg^′ conformer may also contribute. Relative intensities of closely spaced lines have been investigated to determine the signs of the Coriolis constants between the two tunneling substates relative to the dipole moment components and to estimate the magnitudes of the dipole moment components and the energy difference between the gGg^′ and the aGg^′ conformers. Results of ab initio calculations on the total dipole moment and the vibrational spectrum were needed for these estimates. The current analysis is limited to transitions with quantum numbers J?40 and K_a?6 plus those having J?22 and K_a?17 which could be reproduced within experimental uncertainties. The results are aimed at aiding radioastronomers to search for gGg^′ ethylene glycol in comets and in interstellar space.