Characterization of graded-index planar waveguides and analysis of modal coupling for the design of integrated optical components produced by ion-exchange in glass and induced by Kerr effect

An experimental analysis of graded-index (GRIN) planar waveguides produced by ion exchange in soda-lime glass is presented. This study is based on a recent model describing nonlinear diffusion. Likewise the modal coupling between planar waveguides, produced in the same substrate, is analyzed in order to design efficient integrated optical components. Finally, waveguiding structures induced by Kerr effect in glass are proposed and analyzed.     

Kinetic study of the oxidation of L-phenylalanine by potassium permanganate in acid medium

The kinetics of permanganate oxidation of L-phenylalanine in acid medium at a constant ionic strength has been investigated spectrophotometrically. An autocatalytic reaction was observed being autocatalyzed by a soluble form of Mn(IV). The reaction appears to involve a parallel consecutive reaction process in which Mn(IV) is formed as an intermediate and Mn(II) as a reaction product. A tentative mechanism consistent with the kinetics is discussed. © 1995 John Wiley & Sons, Inc.     

Adsorption of aromatic hydrocarbons and ozone at environmental aqueous surfaces

Adsorption of environmentally important aromatic molecules on a water surface is studied by means of classical and ab initio molecular dynamics simulations and by reflection-absorption infrared spectroscopy. Both techniques show strong activity and orientational preference of these molecules at the surface. Benzene and naphthalene, which bind weakly to water surface with a significant contribution of dispersion interactions, prefer to lie flat on water but retain a large degree of orientational flexibility. Pyridine is more rigid at the surface. It is tilted with the nitrogen end having strong hydrogen bonding interactions with water molecules. The degree of adsorption and orientation of aromatic molecules on aqueous droplets has atmospheric implications for heterogeneous ozonolysis, for which the Langmuir-Hinshelwood kinetics mechanism is discussed. At higher coverages of aromatic molecules the incoming ozone almost does not come into contact with the underlying aqueous phase. This may rationalize the experimental insensitivity of the ozonolysis on the chemical nature of the substrate on which the aromatic molecules adsorb.     

The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes

Here we test the performance of the newly developed MP2.5 and MP2.X methods in terms of their abilities to generate accurate binding energies for noncovalently bound complexes at points away from their minimum energy structures and in terms of the accuracy of their potential energy minima. The MP2.X method is a scaled version of MP2.5 that allows for the use of smaller basis sets for the most computationally demanding (MP3) term, significantly reducing its computational cost. MP2.5 and MP2.X binding energy errors are compared to those of the reference CCSD(T)/CBS method on the dissociation curves associated with the S66 dataset of noncovalent complexes (S66x8). It is found that both the MP2.5 and MP2.X methods produce binding energy errors, as well as potential energy minima, that are significantly more accurate than those of MP2 methods. Thus, these methods are appropriate choices when very high quality geometries of noncovalent complexes are required.     

Electron ionization cross sections for atomic subshells.

Ionization of atoms is the first step in many analytical procedures. The cross section for ionizing a particular atomic shell is essential for calculating the magnitude of analytical signals. Calculations using atomic wave functions for various shells of all elements relevant for X-ray microanalysis over a range of electron energies up to 400 keV were performed. The calculations for high energies above threshold can be considerably simplified by using the mathematical form of the Bethe ridge that dominates the scattering in this region. Corrections for exchange at low energies above threshold are incorporated in these calculations. A selection of results showing the effects of different approximations on ionization cross sections for K, L, and M shells is presented.     

Oxacalix[3]arene-supported supertetrahedron

The initial use of oxacalix[3]arene in manganese chemistry affords an unusual [Mn(10)] supertetrahedron with an even more unusual oxidation state distribution.