Resonance energies and fusion rates of mass‐nonsymmetric dtμ* molecule

Several resonances in the molecular spectrum of the exotic dtμ* ion are obtained. We present a theoretical formulation for its energy levels together with the numerical calculations for the nuclear fusion rates. The calculations are performed with the coupled rearrangement channel method, but with a set of functions alternative to others. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009     

Rapid optimized separation of bromide in serum samples with capillary zone electrophoresis by using glycerol as additive to the background electrolyte

After decades of neglect, bromide has recently been re-introduced in therapy as an effective anti-epileptic drug. The present paper describes the methodological optimization and validation of a method based on capillary zone electrophoresis for the rapid determination of bromide in serum using a high-viscosity buffer and a short capillary (10 cm). The optimized running buffer was composed of 90 mM sodium tetraborate, 10 mM sodium chloride, pH 9.24 and 25% glycerol. The separation was carried out at 25 kV at a temperature of 20 °C. Detection was by direct UV absorption at 200 nm wavelength. The limit of detection (signal-to-noise ratio = 5) in serum was 0.017 mM. The precision of the method was verified in blank serum samples spiked with bromide, obtaining intra-day and day-to-day tests, relative standard deviation values ≤0.2% in terms of migration times and values <2% in terms of peaks areas, respectively.     

GaN的补偿度与离子束沟道最小产额比的关系的研究

用ＲＢＳ／沟道技术对ＭＯＣＶＤ生长的未故意掺杂的ＧａＮ的结构性能进行了测试，同时用霍耳方法测试了样品的电学性能。结果表明：ＧａＮ薄膜的背散射沟道说与随机谱之比Ｘｍｉｎ和其补偿度存在一定的依赖关系。补偿度小的样品，其Ｘｍｉｎ小；随着样品补偿度的增大，Ｘｍｉｎ也逐渐增大；但它们之间的知系变化是非线性的。对这些结果给予了一定的解释。     

Measurement of excitation spectra for highly ionized sulphur

The excitation spectra in the wavelength range of 19—40 nm for highly ionized sulphur ions were measured by using the beam-foil method at the Heavy lon Research Facility in Lanzhou. In this experiment, more than 30 spectral lines were observed, which belonged to the transitions of the excitation energy levels for highly ionized SX—SXV ions, and 5 new lines were determined. The experimental results were compared with those from other experiments and theoretical calculations.     

Chemical Kinetics Database and Predictive Schemes for Humid Air Plasma Chemistry. Part I: Positive Ion–Molecule Reactions

Reliable kinetic and thermodynamic data are required to model the evolution of electric discharge or electron-beam decomposition chemistry of gases in humid air streams. In this first segment of a continuing series, we provide a core database describing the initially dominant ion-neutral molecule reactions in humid air plasmas. Recommended reaction rate data and extrapolation tools are presented in a manner to facilitate prediction of reactivities and reaction channels as a function of temperature, pressure, and applied electric field.     

Reducing Ga?H and Ga?C Bonds in Close Proximity to Oxidizing Peroxo Groups: Conflicting Properties in Single Molecules

Treatment of [Li(H₂Ga{CH(SiMe₃)₂}₂)] ? 2 OEt₂ ( 1? 2 OEt₂) with two equivalents of tert‐butyl hydrogen peroxide, H‐O‐O‐CMe₃, afforded the organogallium peroxide [({(Me₃Si)₂HC}₂Ga(OH)(OOCMe₃)Li)₂] ( 3 ), which possesses oxidizing peroxo groups in close proximity to reducing Ga? C bonds. The lithium atoms of the dimeric formula units are coordinated by both oxygen atoms of the peroxides and by two hydroxo groups. The cleavage of the Ga? C bond was not observed, even when an excess of H‐O‐O‐CMe₃ was applied. Instead, the adduct [{(Me₃Si)₂HC}₂Ga(OH)(OOCMe₃)₂Li₂(HOOCMe₃)] ( 4 ) was isolated, which has an intact H‐O‐O‐CMe₃ molecule terminally attached to lithium. A similar structural motif was found for the compound [(LiOOCMe₃)₂(HOOCMe₃)₂] ( 5 ). The trihydrido gallanate [Li(H₃Ga? {CH(SiMe₃)₂})] ? OEt₂ ( 2 ) yielded the unique peroxide [({(Me₃Si)₂HC}? Ga(H)(OOCMe₃)₂Li)₂] ( 6 ) under similar conditions that possesses Ga? C and even more reactive Ga? H bonds beside peroxo groups. It decomposed at room temperature by the insertion of oxygen atoms into the Ga? H bonds and the formation of [({(Me₃Si)₂HC}? Ga(OH)(OCMe₃)(OOCMe₃)Li)₂] ( 7 ), which was isolated in a low yield. Further decomposition gave the complete degradation of all peroxo groups with the formation of a relatively complicated Li₄Ga₄O₈ cage ( 8 ).     

Variational Quantum Chemistry Programs in JaqalPaq

We present example quantum chemistry programs written with JaqalPaq, a python meta-programming language used to code in Jaqal (Just Another Quantum Assembly Language). These JaqalPaq algorithms are intended to be run on the Quantum Scientific Computing Open User Testbed (QSCOUT) platform at Sandia National Laboratories. Our exemplars use the variational quantum eigensolver (VQE) quantum algorithm to compute the ground state energies of the H2, HeH+, and LiH molecules. Since the exemplars focus on how to program in JaqalPaq, the calculations of the second-quantized Hamiltonians are performed with the PySCF python package, and the mappings of the fermions to qubits are obtained from the OpenFermion python package. Using the emulator functionality of JaqalPaq, we emulate how these exemplars would be executed on an error-free QSCOUT platform and compare the emulated computation of the bond-dissociation curves for these molecules with their exact forms within the relevant basis.     

Artificial solid-electrolyte interphase (SEI) for improved cycleability and safety of lithium–ion cells for EV applications

Since the SEI is one of the most vulnerable factors in the safety of the lithium–ion battery, improvement in the stability of the SEI will result in a safer battery with better performance characteristics. In this work an artificial SEI was formed on graphite and tin–copper anodes by electropainting and vacuum-insertion techniques. The artificial SEI was found to stabilize the structure of the Sn–Cu anode and led to a cycle life for the cell that was longer by a factor of five and irreversible capacity less than half that of the pristine anode.