Induced scalar interaction in the analysis of superallowed fermi β transitions

Nuclear Structure superallowed Fermiβ transitions; derivation of the coupling constant for the induced scalar interactionf _s from experimental data. Very recent works reported a significant improvement in the consistency of ?t values for superallowed Fermiβ-decays. This fact led us to investigate some aspects which are not usually tackled in a study of this kind of transition. In a recent paper we suggested that an upper limit for the coupling constantf _s for the induced scalar interaction can be derived analyzing superallowed Fermiβ-transitions. In the present work we revise and improve the method for the determination off _s . The result obtained,f _s /f _v =(? 0.4±1.4) × 10^?3, agrees with the prediction of the CVC theory.     

Ultrahigh modulus polyethylene. II. Effect of drawing temperature on void formation and modulus

The maximum degree of molecular orientation and deformation obtained by ultradrawing of high-density polyethylene in air is limited by formation of internal voids (both longitudinal separation of fibrils and perpendicular cracking), and thus values of Young's moduli which are achievable by ultradrawing techniques are also limited to values much below the theoretical limit for fully extended chains. Temperature has a significant effect on the critical draw ratios at which intensive void formation begins, and also on the draw ratio at which failure occurs during the ultradrawing. The temperature effect is observed only for high-density polyethylene having a wide molecular-weight distribution, and which can be drawn at higher temperatures (30–40°C below its melting point), e.g., Dow Chemical polyethylene LP51.1. As a result of ultradrawing at higher temperatures, transparent, ultrahigh modulus samples having draw ratios of order of 40 have been obtained. The higher drawing temperatures significantly reduce fibril separation, and perpendicular cracking is shifted toward higher draw ratios. Hence, with LP51.1 the highest Young's moduli (65–70 GPa) have been exhibited by the samples which were ultradrawn at 100–105°C.     

The field-induced states at the surfaces of the nearly-free-electron metals

We have studied theoretically the energy spectra of the field-induced electronic states, generated by the positive external electric field applied to the Au(001) and Au(111) surfaces. The aim of this paper was to investigate the influence of the Schockley-inverted energy gap in the metal band structure on the energies of these states. The investigations have been performed for different intensitiesF of the applied electric field (0<F}<10⁸ V/cm). Our results indicate that the crystal potential influences considerably the energy spectra of the field-induced states. This effect is especially important in the case where these states appear near the energy gap.     

Transannular interactions insyn- andanti- [2.2](1,4) napthalenophanes andsyn- andanti- [2.2](1,4) anthracenophanes

The UV spectra of the title compounds were interpreted as a result ofPPP-CI-1 calculations of excitation energies and oscillator strengths for the singlet—singlet transitions. A good agreement of the theoretical transitions with the experimental spectrum was found. A strong transannular effect was characteristic for thesyn isomers, the effect decreased in the order:syn-ring anthracenophane,syn-ring naphtalenophane,anti-ring naphthalenophane,anti-ring anthracenophane. Also the influence of a pseudo-substituent effect was found and discussed.     

Ab initio calculations of the vibrational force field and IR intensities of the ammonia dimers

Ab initio SCF calculations using the 4-31G basis set have been carried out to determine the equilibrium geometry, force constants and dipole moment derivatives of the linear (C_s and cylic (C_2h) ammonia dimers. The results are compared with monomer calculations and experimental data.     

Extended convergence to continuous in probability processes with independent increments

Summary A special (extended) kind of convergence in distribution of processes with filtration is considered. Recent theorems on the functional convergence of semimartingales are improved by showing that their assumptions imply the extended convergence of semimartingales to continuous in probability processes with independent increments.     

Conformational flexibility, UV-induced decarbonylation, and FTIR spectra of 1-phenyl-1,2 propanedione in solid xenon and in the low temperature amorphous phase

1-Phenyl-1,2-propanedione has been isolated in low-temperature xenon matrixes and studied by FTIR spectroscopy, supported by DFT(B3LYP)/6-311++G(d,p) calculations. In good agreement with previous electron diffraction data [Shen, Q.; Hagen, K. J. Phys. Chem. 1993, 97, 985], the calculations predicted the existence of only one stable conformation for the compound, in which the O=C-C=O dihedral angle is 135.6 degrees. On the other hand, the experimental data clearly reveals that, in the as-deposited xenon matrixes (T = 20 K), there is a distribution of molecules with different O=C-C=O dihedral angles around the equilibrium value. This distribution results from the efficient trapping of the conformational distribution existing in the gas phase, prior to deposition, which is determined by the low frequency, large amplitude torsional vibration around the C-C central bond. Upon annealing to higher temperatures (T approximately 45 K), the initially trapped conformational distribution can be modified in a certain degree, favoring more polar structures (corresponding to smaller O=C-C=O dihedral angles), as a result of the interactions with the matrix media. Irradiation of the matrix with UV light (lambda > 235 nm) led to decarbonylation of the compound, with generation of acetophenone and carbon monoxide, with an almost complete consumption of the reagent after 1100 min of irradiation (k = 2.8 x 10(-2) min.(-1)). Aggregation of the compound resulting from the matrix warming was also investigated, providing useful information for interpretation of the spectroscopic data obtained for the low-temperature amorphous state of the neat compound.     

Ligand.Info small-molecule Meta-Database

Ligand.Info is a compilation of various publicly available databases of small molecules. The total size of the Meta-Database is over 1 million entries. The compound records contain calculated three-dimensional coordinates and sometimes information about biological activity. Some molecules have information about FDA drug approving status or about anti-HIV activity. Meta-Database can be downloaded from the http://Ligand.Info web page. The database can also be screened using a Java-based tool. The tool can interactively cluster sets of molecules on the user side and automatically download similar molecules from the server. The application requires the Java Runtime Environment 1.4 or higher, which can be automatically downloaded from Sun Microsystems or Apple Computer and installed during the first use of Ligand.Info on desktop systems, which support Java (Ms Windows, Mac OS, Solaris, and Linux). The Ligand.Info Meta-Database can be used for virtual high-throughput screening of new potential drugs. Presented examples showed that using a known antiviral drug as query the system was able to find others antiviral drugs and inhibitors.