Theoretical radiative properties between states of the triplet manifold of NH radical

Ab initio transition dipole moments between states of the triplet manifold of NH radical are determined at the complete active space self-consistent field, followed by the internally contracted multireference singles plus doubles configuration interaction level of theory with a modified aug-cc-pVTZ basis set that accounts for valence-Rydberg interactions. This enables the computation of various radiative characteristics such as Einstein coefficients, radiative lifetimes, and oscillator strengths. These properties concern as well valence and Rydberg states. For the valence states, only the (0, 0) band of the A 3 Pi-X 3 Sigma(-) transition has received some important amount of attention. Data for the other transitions are rather scarce and sometimes inexistent. The results obtained in this work show good agreement with the available experimental data in comparison to other theoretical numbers reported in the literature.     

Theoretical study of the structures,conformations, and spectroscopic properties of 2‐formylthiophene‐N‐acetylhydrazone and 2‐thiophenecarboxaldehyde‐2‐thienylhydrazone

2‐Formylthiophene‐N‐acetylhydrazone (Hait) and 2‐thiophenecarboxaldehyde‐2‐thienylhydrazone (Htit) in the cis and trans conformations were investigated in the gas‐phase by density functional method using B3LYP as the functional set and 6‐311++G(d,p) as the basis set. The cis and trans structures were fully optimized in the C₁ and C_s symmetries. Transition states were also modeled for the cis–trans isomerization of the title compounds and the barriers to internal rotation were calculated. This work reports the structural, energetics, and spectroscopic parameters of all the optimized geometries. Some of the structural parameters are in good agreement with experimental literature data. The computed parameters for these compounds are also in good agreement with a related molecule, namely, acetohydrazide. For both Hait and Htit, the trans conformers are more stable than the cis conformers and the energy barriers are larger compared with the energy differences between the cis and trans conformers. This accounts for Hait and Htit existing mostly in the trans conformation. © 2009 Wiley Periodicals, Inc. Heteroatom Chem 20:144–150, 2009; Published online in Wiley InterScience ( www.interscience.wiley.com ). DOI 10.1002/hc.20526     

Lowest electronic states of neutral and ionic LiN

We have investigated the potential energy curves (PECs) of the LiN heteronuclear diatomic molecule, including its ionic species LiN⁺ and LiN⁻, using explicitly correlated multi-reference configuration interaction (MRCI-F12) calculations in conjunction with the correlation consistent quintuple-𝜁 basis set. The effect of core–valence correlation, scalar relativistic effects, and the size of the basis sets has been investigated. A comprehensive set of spectroscopic constants determined based on the above-mentioned calculations are also reported for the lowest electronic states and all systems, including dissociation energies, harmonic and anharmonic vibrational frequencies, and rotational constants. Additional parameters, such as the dipole moments, equilibrium spin-orbit constants, excitation energies, and rovibrational energy levels, are also documented. We found that the three triplet states of LiN, namely, X ³∑⁻, A ³Π, and 2 ³∑⁻, exhibit substantial potential wells in the PEC diagrams, while the quintet states are repulsive in nature. The ground state of the anion also shows a deep potential well in the vicinity of its equilibrium geometry. In contrast, the ground and excited states of the cation are very loosely bound. Charge transfer properties of each of these states are also analyzed to obtain an in-depth understanding of the interatomic interactions. We found that the core–valence correlation has a substantial effect on the calculated spectroscopic constants.     

Measurement of the top quark pair production cross section in pp collisions at s=7TeV in dilepton final states with ATLAS

A measurement of the production cross section of top quark pairs ($t\overline{t}$) in proton–proton collisions at a center-of-mass energy of 7 TeV recorded with the ATLAS detector at the Large Hadron Collider is reported. Candidate events are selected in the dilepton topology with large missing transverse energy and at least two jets. Using a data sample corresponding to an integrated luminosity of $35{\mathrm{pb}}^{?1}$, a $t\overline{t}$ production cross section ${\sigma }_{t\overline{t}}=177\pm 20(\text{stat.})\pm 14(\text{syst.})\pm 7(\text{lum.})\text{pb}$ is measured for an assumed top quark mass of $m_t=172.5\text{GeV}$. A second measurement requiring at least one jet identified as coming from a b quark yields a comparable result, demonstrating that the dilepton final states are consistent with being accompanied by b-quark jets. These measurements are in good agreement with Standard Model predictions.     

Effect of annealing on the electrical properties and refractive index of HgI2 single crystals

The effect of annealing on the electrical properties and the refractive index of red mercuric iodide (HgI₂) single crystals is investigated. The ac-impedance and phase angle were measured in the frequency range from 100 Hz to 10 kHz at different annealing temperatures. The ac-conductivity, dielectric constants, loss tangent and the refractive index as a function of frequency are determined. The results are discussed in terms of structural changes taking place as a result of the heat treatment of the HgI₂ single crystals.     

Dirichlet and Neumann boundary conditions for the pressure poisson equation of incompressible flow

In a recent paper Gresho and Sani showed that Dirichlet and Neumann boundary conditions for the pressure Poisson equation give the same solution. The purpose of this paper is to confirm this (for one case at least) by numerically solving the pressure equation with Dirichlet and Neumann boundary conditions for the inviscid stagnation point flow problem. The Dirichlet boundary condition is obtained by integrating the tangential component of the momentum equation along the boundary. The Neumann boundary condition is obtained by applying the normal component of the momentum equation at the boundary. In this work solutions for the Neumann problem exist only if a compatibility condition is satisfied. A consistent finite difference procedure which satisfies this condition on non-staggered grids is used for the solution of the pressure equation with Neumann conditions. Two test cases are computed. In the first case the velocity field is given from the analytical solution and the pressure is recovered from the solution of the associated Poisson equation. The computed results are identical for both Dirichlet and Neumann boundary conditions. However, the Dirichlet problem converges faster than the Neumann case. In the second test case the velocity field is computed from the momentum equations, which are solved iteratively with the pressure Poisson equation. In this case the Neumann problem converges faster than the Dirichlet problem.     

Solid-liquid equilibria and purity determination for binary n-alkane + naphthalene systems

Mixtures of heavy aromatics with high aliphatics are important in the formation of asphaltenes in the oil industry.This work reports binary solid-liquid equilibria for naphtalene + eicosane, +pentacosane, +hexatriacontane mixtures by differential scanning calorimetry. Results are compared with those from modified UNIFAC (Larsen and Gmehling versions) and ideal predictions. Finally, we determine the purity according to van’t Hoff equation. Results are in good agreement with values given by ultraviolet spectrophotometry.