<Emphasis Type="Italic">Ab initio</Emphasis> calculation of band absolute intensities in IR spectra

Ab initio calculations in a harmonic approximation of absorption band absolute intensities in infrared spectra were carried out for 3 hydrocarbons and 14 halogenated hydrocarbons. The calculated data were compared with experimental values of the absolute absorption intensities. It is shown that a Hartree–Fock calculation method overestimates significantly (by an average of 66%) the integrated absolute intensities of the fundamental bands in the region 575–4000 cm^–1. The deviation is reduced to 32% in the case of the MP2 method of accounting for electron correlations. Most of the overestimation occurs for bands corresponding to vibrations involving halogen atoms.     

<Emphasis Type="Italic">Ab initio</Emphasis> study of the aromaticity of hydrogenated fullerenes

An analysis of the global and local aromaticity was made for a series of hydrogenated fullerenes of the type C₆₀H_2n (n=1–6) at the ab initio HF(Hartree-Fock)/3–21G level of theory, the isomers considered being obtained with an octahedral addition pattern. The relation between this addition pattern and the magnetic properties was established, showing low aromatic regions to be preferred for addition. These results show that local aromaticity, as shown in the nucleus-independent chemical shift, can be used to predict addition sites in these systems.     

Photoionization of helium-like ions with excitation of <Emphasis Type="Italic">nl</Emphasis> states

Photoionization of helium-like ions accompanied by the excitation of the residual ion to the nl-state is considered. Calculations are made in first-order perturbation theory in the electron-electron interaction using Coulomb wavefunctions as the zeroth approximation. Formulas derived for the ionization cross sections exhibit scaling behavior in the target nuclear charge Z and principal quantum number n. Numerical calculations are performed in the entire nonrelativistic energy domain. Simple power expansions of the cross sections in Sommerfeld parameter ξ are obtained in the high- and low-energy limits. The results are compared with experiment.     

Effect of vanadium doping on the structure of TiAl: <Emphasis Type="Italic">Ab initio</Emphasis> calculations

The degree of tetragonality of TiAl and the effect of vanadium doping on it are studied theoretically in the framework of the coherent-potential approximation using ab initio potentials. It is shown that substitution of vanadium for Ti increases the degree of tetragonality, whereas substitution of vanadium for aluminum decreases the degree of tetragonality of the TiAl: V alloy and the lattice becomes virtually cubic when the vanadium content is about 8 at. %; this, in turn, can increase the plasticity of TiAl, which is brittle at low temperatures.     

<Emphasis Type="Italic">f</Emphasis>(<Emphasis Type="Italic">R</Emphasis>) Cosmology from <Emphasis Type="Italic">q</Emphasis>-theory

From a macroscopic theory of the quantum vacuum in terms of conserved relativistic charges (generically denoted by q ^(a) with label a), we have obtained, in the low-energy limit, a particular type of f(R) model relevant to cosmology. The macroscopic quantum-vacuum theory allows us to distinguish between different phenomenological f(R) models on physical grounds. The text was submitted by the authors in English.     

Horizon thermodynamics in <Emphasis Type="Italic">f</Emphasis>(<Emphasis Type="Italic">R</Emphasis>) theory

We investigate whether the new horizon first law proposed recently still work in f(R) theory. We identify the entropy and the energy of black hole as quantities proportional to the corresponding value of integration, supported by the fact that the new horizon first law holds true as a consequence of equations of motion in f(R) theories. The formulas for the entropy and energy of black hole found here are in agreement with the results obtained in literatures. For applications, some nontrivial black hole solutions in f(R) theories have been considered, the entropies and the energies of black holes in these models are firstly computed, which may be useful for future researches.     

Light nuclei in <Emphasis Type="Italic">ab initio</Emphasis> approach with realistic inverse scattering <Emphasis Type="Italic">NN</Emphasis>-interaction

We discuss the studies of light nuclei in ab initio No-core Full Configuration approach based on extrapolations to the infinite model space of large-scale No-core Shell Model calculations on supercomputers. The convergence at the end of p shell and beginning of the sd shell can be achieved if only reasonable soft enough NN interactions are used. In particular, good predictions are obtained with a realistic JISP16 NN interaction obtained in J-matrix inverse scattering approach and fitted to reproduce light nuclei observables without three-nucleon forces. We discuss the current status of this NN interaction and its recent development.     

Non-vacuum Bianchi types <Emphasis Type="Italic">I</Emphasis> and <Emphasis Type="Italic">V</Emphasis> in <Emphasis Type="Italic">f</Emphasis> (<Emphasis Type="Italic">R</Emphasis>) gravity

In a recent paper (Sharif and Shamir in Class. Quantum Grav. 26:235020, 2009), we have studied the vacuum solutions of Bianchi types I and V spacetimes in the framework of metric f (R) gravity. Here we extend this work to perfect fluid solutions. For this purpose, we take stiff matter to find energy density and pressure of the universe. In particular, we find two exact solutions in each case which correspond to two models of the universe. The first solution gives a singular model while the second solution provides a non-singular model. The physical behavior of these models has been discussed using some physical quantities. Also, the function of the Ricci scalar is evaluated.     

New static solutions in <Emphasis Type="Italic">f</Emphasis>(<Emphasis Type="Italic">T</Emphasis>) theory

We consider the equations of motion of an anisotropic space-time in f(T) theory, where T is the torsion. New spherically symmetric solutions of black holes and wormholes are obtained with a constant torsion and for the cases for which the radial pressure is proportional to a real constant, to some algebraic functions f(T) and their derivatives f _T (T), or vanishes identically.     

Static anisotropic solutions in <Emphasis Type="Italic">f</Emphasis>(<Emphasis Type="Italic">T</Emphasis>) theory

In previous work, we undertook to study static and anisotropic content in f(T) theory and obtained new spherically symmetric solutions considering a constant torsion and some particular conditions for the pressure. In this paper, still in the framework of f(T) theory, new spherically symmetric solutions are obtained, first considering the general case of an isotropic fluid and later the anisotropic content case in which the generalized conditions for the matter content are considered such that the energy density, the radial and tangential pressures depend on the algebraic f(T) and its derivative f _T (T). Moreover, we obtain the algebraic function f(T) through the reconstruction method for two cases and also study a polytropic model for the stellar structure.     

<Emphasis Type="Italic">Ab initio</Emphasis> calculations of the superconducting transition temperature for NbC at various pressures

Ab initio calculations of the superconducting properties have been performed for niobium carbide (NbC) at normal pressure and upon a 15 and 30% compression. Factors accounting for the relatively low values of the transition temperature T _c in transition metal carbides are considered and the possible ways of increasing this parameter are discussed.     

Ferromagnetism and ferroelectricity in Eu<Emphasis Type="Italic">X</Emphasis> (<Emphasis Type="Italic">X</Emphasis> = <Emphasis Type="Italic">O</Emphasis>, <Emphasis Type="Italic">S</Emphasis>): pressure effects

Ferromagnetism and ferroelectricity in Eu monochalcogenides have been investigated by ab initio density functional theory in the DFT+U approach. Exchange interaction parameters and Curie temperatures under pressure are studied and discussed using Heisenberg Hamiltonian with first and second-nearest-neighbor interactions. The calculations showed that the hydrostatic pressure perfectly improves the Curie temperature (EuO: T _C = 175 K; EuS: T _C = 33.8 K) and in the other hand it cannot induce the spontaneous polarization (P _s ). The effect of uniaxial and biaxial pressure is also studied. Although the uniaxial strains slightly increases the Curie temperature, it ensures the ferrolectricity in these systems by producing a spontaneous polarization of the order of P _s (EuO) = 57.50 μC/cm² and P _s (EuS) = 42.86 μC/cm² with pressures of 5% and 4%, respectively. The search for new model systems is a necessity to better understand the physics related to multiferroïc materials and to consider possible applications.     

Energy dependence of Cronin momentum in saturation model for <Emphasis Type="Italic">p</Emphasis> + <Emphasis Type="Italic">A</Emphasis> and <Emphasis Type="Italic">A</Emphasis> + <Emphasis Type="Italic">A</Emphasis> collisions

The energy dependence of the Cronin momentum for p + A and A + A collisions in the saturation model are calculated. This dependence is consistent with simple dimensional considerations and can be used to test the validity of the saturation model. It gives the possibility to distinguish the different variants of the saturation model with precise experimental data and to measure the x dependence of the saturation momentum.     

Warm inflation in <Emphasis Type="Italic">f</Emphasis>(<Emphasis Type="Italic">G</Emphasis>) theory of gravity

The aim of this paper is to explore warm inflation in the background of f(G) theory of gravity using scalar fields for the FRW universe model. We construct the field equations under slow-roll approximations and evaluate the slow-roll parameters, scalar and tensor power spectra and their corresponding spectral indices using viable power-law model. These parameters are evaluated for a constant as well as variable dissipation factor during intermediate and logamediate inflationary epochs. We also find the number of e-folds and tensor- scalar ratio for each case. The graphical behavior of these parameters proves that the isotropic model in f(G) gravity is compatible with observational Planck data.     

<Emphasis Type="Italic">V</Emphasis>-<Emphasis Type="Italic">A</Emphasis> sum rules with <Emphasis Type="Italic">D</Emphasis> = 10 operators

The difference of vector and axial-vector charged current correlators is analyzed by means of QCD sum rules. The contribution of 10-dimensional 4-quark condensates is calculated and its value is estimated within the framework of the factorization hypothesis. It is compared to the result obtained from an operator fit of Borel sum rules in the complex q ²-plane, calculated from experimental data on hadronic -decays. This fit gives accurate values of the light quark condensate and the quark-gluon mixed condensate. The size of the high-order operators and the convergence of the operator series are discussed.Received: 10 May 2004, Revised: 7 September 2004, Published online: 18 November 2004     

Hypersurface-homogeneous Universe filled with perfect fluid in <Emphasis Type="Italic">f</Emphasis>(<Emphasis Type="Italic">R</Emphasis>, <Emphasis Type="Italic">T</Emphasis>) theory of gravity

The exact solutions of the field equations with respect to hypersurface-homogeneous Universe filled with perfect fluid in the framework of f(R, T) theory of gravity (Harko et al, Phys. Rev. D 84, 024020 (2011)) is derived. The physical behaviour of the cosmological model is studied.     

Reconstruction of some cosmological models in <Emphasis Type="Italic">f</Emphasis>(<Emphasis Type="Italic">R</Emphasis>,<Emphasis Type="Italic">T</Emphasis>) cosmology

In this paper, we reconstruct cosmological models in the framework of f(R,T) gravity, where R is the Ricci scalar and T is the trace of the stress-energy tensor. We show that the dust fluid reproduces ΛCDM, phantom–non-phantom era and phantom cosmology. Further, we reconstruct different cosmological models, including the Chaplygin gas, and scalar field with some specific forms of f(R,T). Our numerical simulation for the Hubble parameter shows good agreement with the BAO observational data for low redshifts, z<2.     

Parameterization of the spectra of configurations 3<Emphasis Type="Italic">p</Emphasis>4<Emphasis Type="Italic">f</Emphasis> and 3<Emphasis Type="Italic">p</Emphasis>5<Emphasis Type="Italic">f</Emphasis> of a phosphorus ion P II. Gyromagnetic ratios

In the one-configuration approximation, in the formalism of irreducible tensor operators, and in the intermediate (real) coupling scheme, numerical values of the fine-structure parameters are determined for the 3p4f and 3p5f highly excited configurations of the P II phosphorus ion with the energy-operator matrix in the LK-coupling approximation. With these values of the fine-structure parameters, the energy-operator matrix is numerically diagonalized in the LS-coupling approximation. The gyromagnetic ratios calculated in both basis sets in the absence of a field are compared with one another, as well as with their vector counterparts and the experimental g-factors available for the 3p4f configuration. The experimental and theoretical g-factors calculated with the LS basis set are in good agreement with the sole exception of the ³ F ₂ level. Note that the calculation of g-factors from the Zeeman splitting in the linear region totally confirmed their agreement with the values calculated in the LS basis set (g _LS ) in the absence of a field. The gyromagnetic ratios are the main objectives of this and previous papers, especially for configurations for which experimental data are absent. Apart from the g-factors, the specific features of Zeeman splitting (the crossings and anticrossings of magnetic components) in the 3p5f configurations were determined. These data are to be compared with results of future experiments. Comparison of gyromagnetic ratios calculated in the intermediate coupling scheme with their vector counterparts showed that most levels of the configurations studied are closer than in the LK-coupling scheme.     

Spherical Symmetric Perfect Fluid Collapse in <Emphasis Type="Italic">f</Emphasis>(<Emphasis Type="Italic">R</Emphasis>, <Emphasis Type="Italic">T</Emphasis>) Gravity

This paper contains the study of spherically symmetric perfect fluid collapse in the frame work of f(R, T) modified theory of gravity. We proceed our work by considering the non-static spherically symmetric background in the interior and static spherically symmetric background in the exterior regions of the star. The junction conditions between exterior and interior regions are presented by matching the exterior and interior regions. The field equations are solved by taking the assumptions that the Ricci scalar as well as the trace of energy-momentum tensor are to be constant, for a particular f(R, T) model. By inserting the solution of the field equations in junction conditions, we evaluate the gravitational mass of the collapsing system. Also, we discuss the apparent horizons and their time formation for different possible cases. It is concluded that the term f(R ₀, T ₀) behaves as a source of repulsive force and that’s why it slowdowns the collapse of the matter.