Quantum-Chemical Study of Structural and Energy Characteristics of Benzonitrile Dimers

Ab initio MP2 calculations with several basis sets proved the existence of a stable benzonitrile dimer with a planar structure and a short contact between the H atom of one molecule and the N atom of another. The structure is greatly stabilized by attraction between the neighboring oppositely directed dipoles and donor-acceptor interaction between the orbital of the lone electron pair of the N′ atom and the vacant antibonding orbital localized on the C-H bond.Original Russian Text Copyright © 2004 by O. V. Sizova, E. P. Sokolova, V. I. Baranovskii, D. A. Rozmanov, and O. A. Tomashenko__________Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 5, pp. 807–815, September–October, 2004.     

Relationships between Electrodynamic and Quantum-Mechanical Parameters in the Theory of Quantum Transitions

Relationships between the electrodynamic (wave propagation constants) and quantum-mechanical parameters (probability of induced transitions) of interaction between energy quanta and particles of the medium are derived for dipole and paramagnetic interaction types. It is demonstrated that quantum-mechanical parameters are generally complex.     

Induced Representations of Abelian Groups of Finite Rank

We prove that any irreducible faithful representation of an almost torsion-free Abelian group G of finite rank over a finitely generated field of characteristic zero is induced from an irreducible representation of a finitely generated subgroup of the group G.     

Density-Functional Theory Calculations of Normal Modes and Raman Intensities for Tetraazaporphin

The structure, harmonic frequencies, and nonresonance Raman intensities for porphin, tetraazaporphin (TAP), and three of its isotopomers are calculated by the density-functional theory of B3LYP/6-31G(d). Scaling of force constants for porphin in nonredundant natural coordinates is performed. The scaling factors obtained were used to predict the force field and normal modes of TAP and three of its isotopomers. Two alternative methods are used to carry out reliable assignment of the TAP frequencies: wavenumber-linear scaling method and frequency-shift method. There is good agreement between the frequencies predicted within the framework of the three methods used. The conservativeness of the out-of-plane B _2g - and B _3g -modes for porphin and TAP is examined. The Raman spectrum for TAP is simulated. A refinement of the assignment of the experimental frequencies for TAP of even symmetry types on the basis of the calculations performed is made.     

In-Situ Intrinsic Interface Strength Measurement at Elevated Temperatures and its Relationship to Interfacial Structure

A previously developed laser spallation technique has been modified to measure the tensile strength of thin film interfaces in-situ at temperatures up to 1100°C. Tensile strengths of Nb/A-plane sapphire, FeCrAl/A-plane sapphire and FeCrAlY/A-plane sapphire were measured up to 950°C. The measured strengths at high temperatures were substantially lower compared with their corresponding strengths at ambient temperature. For example, at 850°C, the interface tensile strength for the Nb/sapphire (151 ± 17 MPa), FeCrAl/sapphire (62 ± 8 MPa) and FeCrAlY/sapphire (82 ± 11 MPa) interface systems were lower by factors of approximately, 3, 5, and 8, respectively, over their corresponding ambient values. These results underscore the importance of using such in-situ measured values under operating conditions as the failure criterion in any life prediction or reliability models of such coated systems where local interface temperature excursions are expected. The results on alloy film interfaces also demonstrate that the presence of Y increases the strength of FeCrAl/Al₂O₃ interfaces.     

Semiempirical calculation of the fine structure of the indium ion

The fine-structure parameters of a series of configurations of the first ion of indium and the gyromagnetic ratios in intermediate coupling are calculated by a semiempirical method in the single-configuration approximation.     

Decay-mode independent searches for new scalar bosons with the OPAL detector at LEP

This paper describes topological searches for neutral scalar bosons S⁰ produced in association with a Z⁰ boson via the Bjorken process at centre-of-mass energies of 91 GeV and 183-209 GeV. These searches are based on studies of the recoil mass spectrum of and events and on a search for with and S or photons. They cover the decays of the S⁰ into an arbitrary combination of hadrons, leptons, photons and invisible particles as well as the possibility that it might be stable. No indication for a signal is found in the data and upper limits on the cross section of the Bjorken process are calculated. Cross-section limits are given in terms of a scale factor k with respect to the Standart Model cross section for the Higgs-strahlung process . These results can be interpreted in general scenarios independently of the decay modes of the S⁰. The examples considered here are the production of a single new scalar particle with a decay width smaller than the detector mass resolution, and for the first time, two scenarios with continuous mass distributions, due to a single very broad state or several states close in mass. Received: 13 March 2002 / Published online: 19 February 2003     

Use of the two-moment boundary condition in the problem of rarefied gas slip over a solid cylindrical surface

The slip velocity of a rarefied gas nonuniform in temperature and mass velocity is calculated for gas slip over the surface of a right circular cylinder. The calculation uses the two-moment boundary condition in an approximation linear in Knudsen number. Corrections to the slip velocity that are due to the interface curvature, volume temperature stresses, and nonuniform temperature distribution in the Knudsen layer are studied as func-tions of the accommodation coefficients in the first two moments of the distribution function. The Bhatnagar-Gross-Krook model of the Boltzmann kinetic equation is employed as the basic equation for the gas state.