Analytical gradients of a state average MCSCF state and a state average diagnostic

An efficient method for calculating the Lagrange multipliers and the analytical gradients of one state included in a state average MCSCF wave function is presented. It is demonstrated that the state average energy of an ‘equal-weight’ scheme is invariant to rotations within the state average subspace and that the corresponding rotations should be eliminated from the Lagrangian equations. Finally, a diagnostic is presented, which gauges the energy difference between a state defined by a state average calculation and the corresponding fully variational multi-configurational SCF state.     

ChemInform Abstract: X-Ray Structural Studies of the Polymorphic Elpasolites K2LiAlF6 and Rb2LiGaF6.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

Fabrication of microelectrodes using flow layer-by-layer self assembly of gold nanoparticles

Microelectrodes to be used in microfluidic devices were prepared from the layer-by-layer flow deposition of gold nanoparticles. Pre-designed microfluidic channels were used as templates for the flow driven deposition of the nanoparticles in sequence with poly (diallyldimethyl amonium chloride) (PDADMAC). The electrical resistivity of the gold nanoparticle assembly was found to be strongly dependant on the concentration of sodium citrate used in the gold nanoparticle synthesis. As the electrical properties of the film changed from insulating to conducting when decreasing the citrate concentration, a 4 point probe setup was used to measure the resistivity of the film. Near bulk conductivity (5.42 × 10⁻⁶ Ω cm) was achieved with only 10 layers of film. The thickness and morphology of the flow-printed multilayer microelectrode was characterized using atomic force microscopy (AFM) and a field emission scanning electron microscope (FE-SEM). To demonstrate its usefulness, the microelectrode assembly was then tested toward the detection of KCl in solution, having a concentration ranging from 1 to 20 mM using AC current detection in a simple setup. Good linearity and stability of the electrode confirmed that this method could be very convenient for the fabrication of microelectrodes for lab-on-chip applications.     

Structure and morphology of the reaction fronts during the formation of MgAl2O4 thin films by solid state reaction between R-cut sapphire substrates and MgO films

The thin-film spinel-forming solid state reaction between Al₂O₃ and MgO has been studied under initially non-coherent conditions. MgO films in (001) orientation on -cut sapphire single crystals were heated at 1100°C for 30 min or 1h. The film/substrate reaction proceeds via cation counterdiffusion as was revealed by a marker experiment. The MgAl₂O₄ films formed were predominantly (001) oriented, with an additional systematic tilt of about 5° of the spinel lattice around the [010] axis. The structure of the Al₂O₃ /MgAl₂O₄(001) and MgAl₂O₄(001)/MgO(001) reaction fronts has been investigated on cross section samples by high-resolution electron microscopy. It appeared that after starting from an incoherent interface, the Al₂O₃ /MgAl₂O₄(001) front assumes an almost fully coherent structure during the reaction. As a result the lattice misfit is reduced to 1%, and interfacial ledges are formed. The latter most probably play an active role in the necessary c.p.h. f.c.c. reconstruction of the oxygen sublattice. The MgAl₂O₄(001)/MgO(001) reaction front consists of coherent regions divided by misfit dislocations. During the reaction the former run ahead whereas the latter lag behind. As a result the morphology of the reaction front is bowed. The results confirm earlier observations of Carter and Schmalzried of the semicoherent Al₂O₃(00.1)/CoAl₂O₄(111) interface, thus strongly supporting the conclusion of a fundamental new phase transformation mechanism specific to oxide systems.Presented at the workshop on High-Voltage and High-Resolution Electron Microscopy, February 21–24, 1994, Stuttgart, Germany.     

Optimal Recovery of the Derivative of Bounded Analytic Functions

Given (–1, 0), n N, we discuss the optimal recoveryof (), for analytic and bounded in < 1, from the knowledge of the values of at n points z1,.zm[0,l),where these points are chosen to produce the least possibleintrinsic error. The optimal algorithms are explicitly determined.     

Computer program for neutron activation analysis with the SLOWPOKE reactor

A FORTRAN computer program for automatic neutron activation analysis is presented. The program locates and identifies peaks in a gamma-ray spectrum, calculates peak areas and the concentrations of the elements of interest in the sample. This program was specifically designed for the SLOWPOKE reactor, it uses a semi-absolute method and does not need standards or flux monitors. The program was written so as to minimize the computation time, and a typical 4096-channel spectrum is processed in five seconds by an IBM 360/75 computer.     

Epoxy oligomer and cyclen polymerization on the air-water interface. Receptor properties of a monolayer

Two-dimensional functional polymer systems have been obtained for the first time based on an epoxy oligomer and 1,4,7,10-tetraazacyclododecane (cyclen). The effect of UV radiation on the efficiency of polymerization in the system has been studied. The morphology of polymer materials formed on the liquid surface as a result of thermo- and UV-induced polymerization has been studied. It has been shown that a polymer Langmuir monolayer based on an epoxy oligomer-cyclen mixture can be used as a sensor for copper ions, and the conditions for the system regeneration have been determined. Changes in the pH of the subphase have been established as causing structural rearrangements in the polymer monolayer, which lead to changes in the optical properties of the latter.