Calculation of the vibrational spectra of copper crystals with vacancies

The local vibrational spectra of copper crystals containing vacancies are calculated using the pair atomic potential derived in the framework of the resonance pseudopotential theory. The calculations are performed by a recursive method with due regard for the symmetry of the defect region. The frequencies of the vacancy-induced resonance vibrations of different symmetries are determined.     

Configurations and local vibrations of differently charged oxygen vacancies in quartz crystal

We have studied local configurations and vibration states of oxygen vacancies in different charge states in α-quartz. The local atomic structure and the lattice dynamics have been simulated using first-principles potentials of the Buckingham type. The effect of defects on the vibration spectrum of α-quartz has been studied by calculating the local densities of vibrational states.     

On the Choice of Electron Cyclotron Heating Frequency for T-15MD Tokamak

Physics of Atomic Nuclei - Electron cyclotron heating is one of the methods of additional plasma heating and noninductive current drive in the T-15MD tokamak. One to eight gyrotrons with a total...     

A model of Jupiter’s magnetodisk

An axially symmetric equilibrium model of Jupiter’s magnetodisk is developed in the MHD approximation that takes the plasma corotation and the centrifugal force into account. The model is constructed for two cases: (1) the magnetodisk plasma is assumed to have a uniform temperature; (2) the plasma pressure is assumed to be an adiabatic function of density. Analytical expressions for the magnetic field, current density, and magnetodisk temperature and thickness distributions are obtained as functions of the system parameters, viz., the radial distribution of plasma pressure in the equatorial plane, the transverse magnetic field in the center of the layer, and the angular velocity of the plasma rotation.     

Ab initio G3-type/statistical theory study of the formation of indene in combustion flames. I. Pathways involving benzene and phenyl radical

Ab initio G3(MP2,CC)//B3LYP calculations of the potential energy surface (PES) for the formation of indene involving hydrocarbon species abundant in combustion, including benzene, phenyl, propargyl, and methyl radicals, and acetylene, have been performed to investigate the build-up of an additional cyclopenta moiety over the existing six-member aromatic ring. They were followed by statistical calculations of high-pressure-limit thermal rate constants in the temperature range of 300-3000 K for all reaction steps utilizing conventional Rice-Ramsperger-Kassel-Marcus (RRKM) and transition-state (TST) theories. The hydrogen abstraction acetylene addition (HACA) type mechanism, which involves the formation of benzyl radical followed by addition of acetylene, is shown to have low barriers (12-16 kcal/mol) and to be a viable candidate to account for indene formation in combustion flames, such as the 1,3-butadiene flame, where this mechanism was earlier suggested as the major indene formation route (Granata et al. Combust. Flame 2002, 131, 273). The mechanism of indene formation involving the addition of propargyl radical to benzene and rearrangements on the C9H9 PES is demonstrated to have higher barriers for all reaction steps as compared to an alternative pathway, which starts from the recombination of phenyl and propargyl radicals and then proceeds by activation of the C9H8 adducts by H abstraction or elimination followed by five-member ring closure in C9H7 and H addition to the 2-indenyl radical. The suggested pathways represent potentially important contributors to the formation of indene in combustion flames, and the computed rate constants can be utilized in kinetic simulations of the reaction mechanisms leading to indene and to higher cyclopentafused polycyclic aromatic hydrocarbons (CP-PAH).     

Prediction of product branching ratios in the C(3P)+C2H2-->l-C3H+H/c-C3H+H/C3+H2 reaction using ab initio coupled clusters calculations extrapolated to the complete basis set combined with Rice-Ramsperger-Kassel-Marcus and radiationless transition theories

Ab initio CCSD(T) calculations of intermediates and transition states on the singlet and triplet C3H2 potential energy surfaces extrapolated to the complete basis set limit are combined with statistical computations of energy-dependent rate constants of the C(3P)+C2H2 reaction under crossed molecular beam conditions. Rice-Ramsperger-Kassel-Marcus theory is applied for isomerization and dissociation steps within the same multiplicity and radiationless transition and nonadiabatic transition state theories are used for singlet-triplet intersystem crossing rates. The calculated rate constants are utilized to predict product branching ratios. The results demonstrate that, in qualitative agreement with available experimental data, c-C3H+H and C3+H2 are the most probable products at low collision energies, whereas l-C3H+H becomes dominant at higher Ec above approximately 25 kJ/mol.     

Study of the electro-absorption spectrum of a nickel acceptor exciton in a ZnO:Ni crystal based on a calculation of vibrations associated with a Ni+1 impurity

Localized vibrations in ZnO crystals due to the substitution impurity Ni⁺¹ are modeled. The calculations were performed in the shell model using a recursive method for vibrations with A ₁ and E type symmetry. Numerical calculations allowed us to analyze the vibronic structure in the electro-absorption spectra for nickel acceptor excitons in ZnO:Ni. Fiz. Tverd. Tela (St. Petersburg) 41, 986–990 (June 1999)