Extension of tunable far-infrared spectroscopy to 7.9THz

We generated tunable far-infrared radiation by mixing CO(2) -laser,(15)NH(3) -laser, and microwave radiations in a W-Co metal-insulator-metal diode. We used this far-infrared radiation to measure accurately the torsion-rotation transitions of CH(3)OH in the 6-8-THz region.     

Die Mikrotaktizität von Polyacrylestern

Ohne Zusammenfassung     

Observation of in-plane carbonyl scrambling in a derivative of dodecacarbonyltriosmium.

¹³C NMR spectra obtained for the norbornadiene complex Os₃(CO)₁₀(C₇H₈)indicate restricted equilibration of in-plane carbonyls via a triply bridged intermediate. Spectral assignments are facilitated by observation of significant ¹³C-¹³C coupling between nonequivalent trans carbonyls.     

Geometrical H/D isotope effect on hydrogen bonds in charged water clusters

To investigate the proton/deuteron geometrical isotope effect of positively and negatively charged water complexes, H5O2+ and H3O2-, we have carried out accurate ab initio path integral simulations considering the electron correlation effect. It has been found that the isotope effect on the hydrogen bond is different between these two species in that the oxygen separation becomes shorter in H5O2+ while longer in H3O2- by deuteron substitution. This behavior is ascribed to the change in the quantum effect of hydrogen bonds whether the shared hydrogen is on a single or double well potential surface.     

Estimation of the laser beam enabling rectangular processing by the inverse diffraction theory

A small rectangular laser spot has been widely studied for laser processing and laser repair technology. It is usually made by converging the input beam with the lens. Faithful reproduction of the laser spot is dependent on NA of the imaging lens. The small rectangular spot can be obtained by high NA lens, which is limited by many factors, such as high energy loss due to the reflection on the surface, large mass and volume, and strong sensitivity to aberrations and misalignment. On the other hand, the beam cannot be faithfully reproduced because of the diffraction with the low NA lens which has no such the limitations. One of the alternative ways to produce small rectangular profiles by using the low NA lens system is to estimate the input beam profile leading to the output profile of the sharp rectangular shape.     

Isotope effect of hydrogen and lithium hydride molecules. Application of the dynamic extended molecular orbital method and energy component analysis

In order to explore the isotope effect including the nuclear–electronic coupling and nuclear quantum effects under the one-particle approximation, we apply the dynamic extended molecular orbital (DEMO) method and energy component analysis to the hydrogen and lithium hydride isotope molecules. Since the DEMO method determines both electronic and nuclear wave functions simultaneously by variationally optimizing all parameters embedded in the basis sets, the virial theorem is completely satisfied and guarantees the relation of the kinetic and potential energies. We confirm the isotope effect on internuclear distances, nuclear and electronic wave functions, dipole moment, the polarizability, and each energy component. In the case of isotopic species of the hydrogen molecule, the total energy decreases from the H₂ to the T₂ molecule due to the stabilization of the nuclear–electronic potential component, as well as the nuclear kinetic one. In the case of the lithium hydride molecule, the energy lowering by replacing ⁶Li with ⁷Li is calculated to be greater than that by replacing H with D. This is mainly caused by the small destabilization of electron–electron and nuclear–nuclear repulsion in ⁷LiH compared to ⁶LiH, while the change in the repulsive components from ⁶LiH to ⁶LiD increases. Received: 24 March 1999 / Accepted: 5 August 1999 / Published online: 15 December 1999     

Isotope effect of proton and deuteron adsorption site on zeolite-templated carbon using path integral molecular dynamics

To analyze the proton/deuteron (H/D) isotope effect on the stable adsorption sites on zeolite-templated carbon (ZTC), we have performed path integral molecular dynamics simulations including thermal and nuclear quantum effects with the semi-empirical PM3 potential at 300?K. Here, for the adsorption sites of additional proton (H*) and deuteron (D*), we chose different five carbon atoms labeled as ??-, ??₁-, ??₂-, ??-, and ??-carbons from edge to bottom for inside of buckybowl (C₃₆H₁₂ and C₃₆D₁₂). The stable adsorption sites of D* are observed on all carbon atoms, while those of H* are not observed on ??-carbon atom, but only on ??-, ??₁-, ??₂-, and ??-carbon atoms. This result is explained by the fact that H* can easily go over the barrier height for hydrogen transferring from ??- to ??₂-carbons at 300?K, since the zero-point energy of H* is greater than that of D*.     

Effect of pressure on the superconducting transition in Bi-Sr-Ca-Cu-O system

Abstract

The effect of pressure on T_c was studied on 110 K class Bi-Sr-Ca-Cu-O (1:1:1:2) compounds. T_c was varied with current in I^3/2 , and defined at the value extrapolated to zero current. dT_c /dP = + 0.18 K/kbar was obtained up to 10.9 kbars.     

Separation of geometric isomers of metal β-diketonates by supercritical fluid chromatography

The separation of the geometric isomers of chromium and rhodium chelates of trifluoroacetylacetone and thenoyltrifluor-oacetone was investigated using packed column supercritical fluid chromatography. Mobile phases consisting of neat and alcohol-modified carbon dioxide were used, and the most favorable isomeric resolution was obtained with a phenyl stationary phase. The chromatographic performance was better for chelates with trifluoroacetylacetone than for the corresponding chelates with thenoyltrifluoroacetone. Chromatographic peak area analysis of the metal chelates investigated showed appropriate isomeric concentrations in the final diastereomeric products resulting from the synthetic procedures.