Structures and stability of Al<Subscript><Emphasis Type="Bold">7</Emphasis></Subscript>C and Al<Subscript><Emphasis Type="Bold">7</Emphasis></Subscript>N clusters

We report results of the atomic and electronic structures of Al₇C cluster using ab initio molecular dynamics with ultrasoft pseudopotentials and generalized gradient approximation. The lowest energy structure is found to be the one in which carbon atom occupies an interstitial position in Al₇ cluster. The electronic structure shows that the recent observation [Chem. Phys. Lett. 316, 31 (2000)] of magic behavior of Al₇C^- cluster is due to a large highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) gap which makes Al₇C^- chemically inert. These results have further led us to the finding of a new neutral magic cluster Al₇N which has the same number of valence electrons as in Al₇C^- and a large HOMO-LUMO gap of 1.99 eV. Further, calculations have been carried out on (Al₇N)₂ to study interaction between magic clusters. Received 28 July 2001     

Generic replica symmetric field-theory for short range Ising spin glasses

Symmetry considerations and a direct, Hubbard-Stratonovich type, derivation are used to construct a replica field-theory relevant to the study of the spin glass transition of short range models in a magnetic field. A mean-field treatment reveals that two different types of transitions exist, whenever the replica number n is kept larger than zero. The Sherrington-Kirkpatrick critical point in zero magnetic field between the paramagnet and replica magnet (a replica symmetric phase with a nonzero spin glass order parameter) separates from the de Almeida-Thouless line, along which replica symmetry breaking occurs. We argue that for studying the de Almeida-Thouless transition around the upper critical dimension d = 6, it is necessary to use the generic cubic model with all the three bare masses and eight cubic couplings. The critical role n may play is also emphasized. To make perturbative calculations feasible, a new representation of the cubic interaction is introduced. To illustrate the method, we compute the masses in one-loop order. Some technical details and a list of vertex rules are presented to help future renormalisation-group calculations. Received 9 October 2001     

Nonlinear optical parameters and optical limitation in cobalt-doped polyvinylpyrrolidone solutions

Nonlinear optical parameters (nonlinear refractive indices and nonlinear absorption coefficients) of solutions of polyvinylpyrrolidone doped by cobalt to various concentrations are measured at the lasing and second-harmonic wavelengths of a picosecond Nd:YAG laser (λ=1064 and 532 nm, respectively, and τ=35 ps). Data on optical limitation in these solutions are presented. The absence of nonlinear absorption in the IR spectral range and its significant effect in the visible range are demonstrated. Optical limitation at a wavelength of 1064 nm is related to defocusing, whereas at 532 nm, this effect is caused by two-photon absorption and partially by inverse saturated absorption and defocusing. Nonlinear optical parameters of metal-polymer complexes are reported.     

Momentum transport and torque scaling in Taylor-Couette flow from an analogy with turbulent convection

We generalize an analogy between rotating and stratified shear flows. This analogy is summarized in Table 1. We use this analogy in the unstable case (centrifugally unstable flow vs. convection) to compute the torque in Taylor-Couette configuration, as a function of the Reynolds number. At low Reynolds numbers, when most of the dissipation comes from the mean flow, we predict that the non-dimensional torque G = T/ν² L, where L is the cylinder length, scales with Reynolds number R and gap width η, G = 1.46η^3/2(1 - η)^-7/4 R ^3/2. At larger Reynolds number, velocity fluctuations become non-negligible in the dissipation. In these regimes, there is no exact power law dependence the torque versus Reynolds. Instead, we obtain logarithmic corrections to the classical ultra-hard (exponent 2) regimes: G = 0.50 . These predictions are found to be in excellent agreement with avail-able experimental data. Predictions for scaling of velocity fluctuations are also provided. Received 7 June 2001 and Received in final form 7 December 2001     

The influence of interatomic distances on magnetic ordering in RMnSi compounds (R=La, Y, Sm, and Gd)

Magnetic ordering in the RMnSi (R=La, Y, Sm, and Gd) compounds is investigated. It is found that the type of magnetic ordering depends on the d _Mn-Mn distance between manganese atoms inside the magnetic layers located in the planes perpendicular to the c axis. This inference is based on the results of studies performed with SmMnSi and GdMnSi compounds in which the distances between manganese atoms are close to the critical value d _Mn-Mn that corresponds to the crossover between ferromagnetic and antiferromagnetic ordering in RMnSi compounds. The introduction of lanthanum and yttrium atoms into the rare-earth sublattice leads to an increase and a decrease in the unit cell size, respectively, and brings about magnetic phase transitions in the compounds under investigation.     

On the Determination of the Absolute Intensities of Vibrational-Rotational Lines of XY3 Molecules with C 3v Symmetry

Analytical formulas are derived that describe the dependences of the transition probabilities in vibrational-rotational spectra of XY₃-type molecules with C _3v symmetry on the rotational quantum numbers.     

Binding position of azathioprine with bovine serum albumin determined by measuring nuclear magnetic resonance relaxation time.

The interaction between azathioprine (AZ) and bovine serum albumin (BSA) is mainly due to hydrophobic binding according to the dependence of the binding constant on the ionic strength obtained by equilibrium dialysis. The binding constant and partition coefficient of AZ were smaller than those of warfarin, phenylbutazone and ibuprofen. Little variation in the proton chemical shift of AZ was observed whether there was an absence or presence of BSA (7.25 x 10(-5) M). The spin-lattice relaxation time (T1) of AZ decreased in the presence of BSA to 6-22%. The spin-spin relaxation rate (1/T2) of AZ increased 16-24 times for the methyl group and the imidazole ring and 8-13 times for the purine ring in the presence of BSA. The ratio of the spin-spin relaxation rate of the free AZ to the bound AZ ((1/T2)b/(1/T2)f) of the methyl group and the imidazole ring was 2-3 times larger than that of the purine ring. The binding of AZ to BSA was concluded to be mainly at the methyl group on the imidazole ring of AZ.     

A Stochastic Analysis of a Staffing Problem

Consider an organization with several categories of staff, each having a specified number of members. The age of entry into service and the age of retirement are both specified. Withdrawals occur at time-independent rates. Under this set-up, the authors have computed the maximum ages at which promotions should take place, assuming that the staff members continuing at various ages are random. Some illustrative calculations have been carried out.