First-principles prediction and partial characterization of the vibrational states of water up to dissociation

A new, accurate, global, mass-independent, first-principles potential energy surface (PES) is presented for the ground electronic state of the water molecule. The PES is based on 2200 energy points computed at the all-electron aug-cc-pCV6Z IC-MRCI(8,2) level of electronic structure theory and includes the relativistic one-electron mass-velocity and Darwin corrections. For H₂¹⁶O, the PES has a dissociation energy of D₀ = 41 109 cm⁻¹ and supports 1150 vibrational energy levels up to 41 083 cm⁻¹. The deviation between the computed and the experimentally measured energy levels is below 15 cm⁻¹ for all the states with energies less than 39 000 cm⁻¹. Characterization of approximate vibrational quantum numbers is performed using several techniques: energy decomposition, wave function plots, normal mode distribution, expectation values of the squares of internal coordinates, and perturbing the bending part of the PES. Vibrational normal mode labels, though often not physically meaningful, have been assigned to all the states below 26 500 cm⁻¹ and to many more above it, including some highly excited stretching states all the way to dissociation. Issues to do with calculating vibrational band intensities for the higher-lying states are discussed.     

Synthesis,Self-Association,and Solubilizing Ability of an Amphiphilic Derivative of Poly(ethylene glycol) Methyl Ether

A new amphiphilic derivative–methoxy(polyethoxy)ethyl stearate has been synthesized with the goal of creating therefrom systems for delivery and enhancement of bioavailability of piperine. The aggregation and solubilizing properties of ω-methylpoly(oxyethylene) stearate have been studied by means of a set of physicochemical methods.     

Selective control of the states of a three-level quadrupole nucleus by means of nonselective RF pulses

The scheme for obtaining the composite operator of the selective rotation from nonselective RF pulses separated by intervals of free evolution has been proposed for quadrupole nuclei. Using the example of three levels, it has been shown that the rotation by this operator is performed with an accuracy comparable with the accuracy of a simple selective RF pulse but in a shorter amount of time.     

New salt structures based on aminomethylated calix[4]-resorcinarenes and (1-hydroxyethane-1,1-diyl)bisphosphonic acid

Russian Journal of Organic Chemistry - Aminomethylation of calix[4]resorcinarenes with (1-hydroxyethane-1,1-diyl)bisphosphonic acid afforded a series of new water soluble onium salts.     

New generation electron-positron factories

In 2010 we celebrate 50 years since commissioning of the first particle storage ring ADA in Frascati (Italy) that also became the first electron-positron collider in 1964. After that date the particle colliders have increased their intensity, luminosity and energy by several orders of magnitude. Namely, because of the high stored beam currents and high rate of useful physics events (luminosity) the modern electron-positron colliders are called “factories”. However, the fundamental physics has required luminosities by 1–2 orders of magnitudes higher with respect to those presently achieved. This task can be accomplished by designing a new generation of factories exploiting the potential of a new collision scheme based on the Crab Waist (CW) collision concept recently proposed and successfully tested at Frascati. In this paper we discuss the performance and limitations of the present generation electron-positron factories and give a brief overview of new ideas and collision schemes proposed for further collider luminosity increase. In more detail we describe the CW collision concept and the results of the crab waist collision tests in DAϕNE, the Italian ϕ-factory. Finally, we briefly describe most advanced projects of the next generation factories based on the CW concept: SuperB in Italy, SuperKEKB in Japan and SuperC-Tau in Russia.     

Concentration dependence of the wings of a dipole-broadened magnetic resonance line in magnetically diluted lattices

The singularities of the time autocorrelation functions (ACFs) of magnetically diluted spin systems with dipole–dipole interaction (DDI), which determine the high-frequency asymptotics of autocorrelation functions and the wings of a magnetic resonance line, are studied. Using the self-consistent fluctuating local field approximation, nonlinear equations are derived for autocorrelation functions averaged over the independent random arrangement of spins (magnetic atoms) in a diamagnetic lattice with different spin concentrations. The equations take into account the specificity of the dipole–dipole interaction. First, due to its axial symmetry in a strong static magnetic field, the autocorrelation functions of longitudinal and transverse spin components are described by different equations. Second, the long-range type of the dipole–dipole interaction is taken into account by separating contributions into the local field from distant and near spins. The recurrent equations are obtained for the expansion coefficients of autocorrelation functions in power series in time. From them, the numerical value of the coordinate of the nearest singularity of the autocorrelation function is found on the imaginary time axis, which is equal to the radius of convergence of these expansions. It is shown that in the strong dilution case, the logarithmic concentration dependence of the coordinate of the singularity is observed, which is caused by the presence of a cluster of near spins whose fraction is small but contribution to the modulation frequency is large. As an example a silicon crystal with different ²⁹Si concentrations in magnetic fields directed along three crystallographic axes is considered.     

Emission spectrum of hot HDO below 4000 cm

Fourier transform emission spectra were recorded using a mixture of H₂O and D₂O at a temperature of 1500 °C. The spectra were recorded in three overlapping sections and cover the wavenumber range 1800-3932 cm⁻¹. This spectrum is analyzed together with a previously reported one spanning the 380-2190 cm⁻¹ range [Parekunnel et al., J. Mol. Spectrosc. 2001 (28) 101]. This analysis leads to 4409 newly assigned HDO emission lines. This work particularly extends data on the (200) and (120) states of HDO for which newly determined energy levels are presented.