Near Resonance vibronic coupling. Isoquinoline

The interaction spectrum is considered resulting from the near-resonance coupling of a small number of vibronic levels of two different electronic states. In the simple model proposed, the interactions between the near-resonance states are first explicitly considered and then the off-resonance interactions are treated by perturbation theory. The model is applied to the isoquinoline spectrum and it is shown that for isoquinoline the latter interactions may be safely ignored. Good agreement is achieved between the theoretical and experimental spectra, and many puzzling features, such as the irregular nature of the sequence structure and the ambiguous isotope effects are readily explained. The lowest excited singlet state is the nπ*, and it is located within about 1000 cm^?1 of the first excited ¹ππ*. Two vibronic levels of the ¹nπ* state, corresponding to single quanta of the out-of-plane vibrations, are in near-resonance with the vibrationless ¹ππ* level.     

Rayleigh-Brillouin scattering in chalcogenide glasses of the Ge-As-S system

Rayleigh-Brillouin scattering in chalcogenide glasses of the Ge-As-S system was investigated for the (As₂S₃)_100?x (GeS₂)_x (x=0–100) series. The longitudinal hypersonic velocities, adiabatic elasto-optical constants (p ₁₂)_ad at frequencies of about 15 GHz, and Landau–Placzek ratios (R _LP) were determined.     

Synthesis and Characterization of Novel Template Complexes

Novel neutral polynuclear Ni^II chelates of L ‐cysteine (L ‐cyst) or D ‐penicillamine (D ‐pen) with dicyandiamide (dcda) were synthesized and characterized using elemental analysis, UV, CD, reflectance, and IR spectroscopy and/or thermogravimetric and X‐ray analysis. The obtained dinuclear compounds add important information about the chemistry of nickel(II) ions, which form types of bonds that cannot be obtained with other metal ions such as Co^II. These dinuclear nickel compounds contain four‐membered rings with two sulfur and two nickel atoms. Electronic transitions were elucidated from reflectance, CD and absorbance spectroscopy and confirm a distorted square planar arrangement of the nickel ions. Because the same structure with Co^II ions could not be obtained directly, dimethylglyoxime was added to a suspension of the template complex with D ‐pen in water to separate the nickel ions. The separation of the ligand was confirmed by elemental analysis, IR, and ¹H NMR spectroscopy. It reacted with Co^II to give a different mononuclear crystalline complex that was studied by X‐ray single crystal diffraction. The crystals are orthorhombically with space group C222₁, a = 0.11769(4) pm, b = 0.13632(4) pm, c = 0.25239(8) pm, V = 0.0040490(2) pm³, and Z = 8.     

Assignment of the Lowest Singlet and Triplet States of the Monoaldehyde of Durene

Abstract

The monoaldehyde of durene has been synthesized. It has been shown to be the impurity frequently encountered in spectral studies involving durene crystals. Both the polarized absorption and emission spectra of the protonated and deuterated aldehyde in crystals of durene^h-14 and durene^d-14 have been obtained. Although the lowest excited singlet and triplet states, separated by 2200 cm^?1, are shown to be nπ* a number of features in the phosphorescence spectrum are more characteristic of a ³π* state. The polarization of the absorption spectrum, in particular the 0-0 band and bands involving the excitation of totally symmetric vibrations, is inconsistent with the nπ* nature of the transition. A number of explanations is proposed.     

Formulating and solving a multi-mode resource-collaboration and constrained scheduling problem (MRCCSP)

The main motivation of this study is to provide, for the first time, a formulation and solution for a class of production scheduling problems (as in cluster tools) characterized mainly by resource collaboration to perform an operation and while allowing batches and considering alternative production methods. We develop a formulation for the new problem and term it a multiple mode per operation, resource collaboration, and constrained scheduling problem (MRCCSP). Some of the important new characteristics we consider are: multiple products (families); multiple orders (jobs) per family; precedence restrictions among the operations that constitute a job; alternative modes for the performance of an operation (each of which needs a set of collaborating resources) may be defined; complementary and exclusive restrictions between operation-modes; batch production is allowed; and setup times may depend on sequence and batch-size. The objective of the MRCCSP is to minimize makespan. We formulate the MRCCSP as a mixed integer linear programming model, and acknowledging the considerable size of the monolithic formulation required, we prescribe a specific method to achieve size reduction. Finally, a customized branch and bound algorithm for optimally solving this problem is proposed and examined experimentally.     

Observation of magnetically induced transparency in a classical magnetized plasma

We report the first demonstration of magnetically induced transmission in an opaque magnetized plasma. Magnetically induced transmission in a plasma is a classical analog to the electromagnetically induced transparency in atomic systems. The transmission of radiation through an axially magnetized plasma is obtained by applying an additional one dimensional transverse spatial periodic magnetic field. The transverse-periodic magnetic field uncouples the right-hand electromagnetic wave from interacting with plasma electrons, rendering the plasma band-stop transparent. This provides means to control the extent of absorption of electromagnetic radiation in magnetized plasma.     

Ab initio study of spectroscopic properties of the calcium hydride molecular ion

In the present work, all adiabatic potential energy curves, spectroscopic constants and dipole moments of CaH⁺ molecular ion dissociating below the ionic limit Ca²⁺H⁻ are presented. These curves are determined by an ab initio approach involving a non-empirical pseudo-potential for the Ca core, core-valence correlation accounted in operator form with two types of core polarization potentials (CPP) and full valence Configuration Interaction. The molecule is thus treated as a two-electron system. The potential energy curves and the spectroscopic constants are presented. In addition, the permanent and transition dipole moments are calculated for most of the states and reveal the underlying ionic states. A rather good agreement with the available theoretical works in the literature is obtained for the spectroscopic constants of the lowest states of the CaH⁺ molecule.     

Wasseruntersuchung

Ohne Zusammenfassung     

Properties of polyisocyanurate resins obtained by polymerization of hexamethylene diisocyanate by organotin catalysts

Results are given for the mechanical, thermal and flammability properties of polyisocyanurate resins obtained from hexamethylene diisocyanate by bis-(tributyltin)-oxide catalysis. It is shown that the mechanical properties of the isocyanurate resins and of their glass fibre-reinforced composites are comparable with those of commercial epoxy and polyester resins. The thermal stability and the flame retardance of the isocyanurate resins are far better than of epoxies or polyesters.