The Hammond postulate: A quantitative interpretation

The Hammond postulate is considered in terms of the model of intersecting parabolas. It is shown that, in radical detachment reactions of the type X _f ^· + HX _i → X _f H + X _i ^· with a symmetrical reaction center X _i …H…X _f , the H atom in the transition state is equidistant from the X _i and X _f atoms if the enthalpy of the reaction ΔH = 0. The X _i …H distance increases and the X _f …H distance decreases linearly as ΔH grows. The dependence remains linear over the range ΔH _min ≤ ΔH ≤ H _max. The same result was obtained in quantum-chemical calculations for reactions of the type R _f ^· + R _i H. In reactions of the type X^· + HY → XH + Y^· with an asymmetric reaction center X…H…Y, the X…H and Y…H interatomic distances in the transition state at ΔH = 0 depend on the force constants and lengths of the X-H and Y-H bonds. The Y…H distance increases and the X…H distance decreases linearly as ΔH grows. A similar picture is observed in the model of intersecting Morse curves, where the dependence of interatomic distances on ΔH in the transition state is nonlinear. Equations describing interatomic distances in the transition state as functions of the enthalpy of the reaction are presented.     

Cross sections of the photoneutron reaction for <Superscript>141</Superscript>Pr and <Superscript>186</Superscript>W nuclei,estimated from physical criteria of data reliability

Using objective physical criteria for data reliability, cross sections of partial photoneutron reactions (γ, 1n), (γ, 2n) and (γ, 3n) that are free of the shortcomings of neutron multiplicity sorting methods used on beams of quasimonoenergetic annihilation photons are obtained for ¹⁴¹Pr and ¹⁸⁶W nuclei. Evaluation is performed using the experimental–theoretical method (ETM), based on the experimental cross section of neutron yield reaction σ^exp(γ, xn) = σ^exp(γ, 1n) + 2 σ^exp(γ, 2ⁿ) + 3 σexp(γ, 3n) + … and ratios F _i ^theor= σ^theor(γ, in)/σ^theor(γ, xn) calculated within the combined model (CM) of photonuclear reactions, which stipulates that σ^eval(γ, in) = F _i ^theor σ^exp(γ, xn). It is found that for ¹⁴¹Pr and ¹⁸⁶W, ratios F ^exp _i do not contradict the data reliability criteria only at energies up to ~21 and ~22 MeV, respectively. At the same time, there are notable discrepancies between F _i ^theor and F ^exp _i, and thus between the evaluated and experimental cross sections of reactions. It is shown that the discrepancies between the evaluated and experimental cross sections are due to the assumed unreliable experimental distribution of neutrons in the channels with multiplicities 1, 2, and 3.     

Electronic structure and energies of interatomic bonds in the TiSi<Subscript>2</Subscript> compound with a <Emphasis Type="Italic">C</Emphasis>49 crystal structure

Full-electron calculations of the electronic structure of the TiSi₂ compound in the structural modification C49 are performed using the augmented-plane-wave method. The total energy, the electronic band structure, and the density of states are calculated for an extended translational unit cell Ti₄Si₈, which is formed during the growth of a silicon nanowire on a p-Si substrate. Calculations are also carried out for two orthorhombic unit cells of the nonstoichiometric compositions Ti₃Si₉ and Ti₅Si₇. The energies of the interatomic bonds are determined to be E _Si-Si = 1.8 eV, E _Ti-Ti = 2.29 eV, and E _Ti-Si = 4.47 eV. The dependence of the total energy of the unit cell E _tot(V) on the unit cell volume V is obtained by optimizing the unit cell volume. The bulk modulus B ₀ = 132 GPa is determined from the Murnaghan equation of state for solids and the dependence E _tot (V). This value of the bulk modulus is used to estimate the activation energy for interstitial diffusion of silicon atoms Q _i(Si) ≈ 0.8 eV.     

Single and double spin asymmetries in the elastic <Emphasis Type="Italic">e</Emphasis>-<Emphasis Type="Italic">d</Emphasis> scattering and their dependence on the deuteron wave function

Single and double spin asymmetries in the elastic electron-deuteron (e-d ) scattering were investigated. The tensor-deuteron asymmetries T_2i(i = 0, 1, 2) and the beam-vector-deuteron asymmetries T ^e _1i(i = 0, 1) were calculated and compared with the available experimental data. The sensitivity of the results for these spin asymmetries to the deuteron wave function has been investigated. The predicted asymmetries were found to be agree with one another and with experiment. It was found that, the double spin asymmetry T ^e ₁₀ is much smaller than the T ^e ₁₁-asymmetry. Therefore, in addition to the single tensor-deuteron asymmetry T₂₀, the doubly beam-vector-deuteron asymmetry T ^e ₁₁ can be used as an another tool for extracting the deuteron electromagnetic form factors.     

Refractometry of mechanically compressed (NH<Subscript>4</Subscript>)<Subscript>2</Subscript>SO<Subscript>4</Subscript> crystals

The effect of uniaxial mechanical pressure σ _m ≤ 150 bar on the spectral (300–800 nm) dependence of the birefringerence Δn _i and refractive indices n _i of (NH₄)₂SO₄ crystals has been investigated. It is shown that the dispersion of n _i (λ) and Δn _i (λ) is normal and sharply increases with approach to the absorption edge. It is established that uniaxial pressure does not change the character of the dispersions dn _i /dλ and dΔn _i /dλ and only affects their magnitudes. It is shown that the increase in the refractive indices under uniaxial stress is mainly due to the increase in the refraction caused by the increase in the band gap and long-wavelength shift of the UV absorption band maximum.     

Physical criteria for the reliability of data on the photodisintegration of the <Superscript>89</Superscript>Y nucleus

Experimental photonuclear reaction cross sections obtained in experiments using quasimonoenergetic annihilation, monoenergetic tagged photons, and bremsstrahlung γ-radiation are analyzed using physical criteria for the reliability of data on the ⁸⁹Y nucleus. It is found that the reliability of data on the cross sections of partial reactions (γ, 1n) and (γ, 2n), obtained by means of photoneutron multiplicity sorting, is highly doubtful. Reliable cross sections of reactions (γ, 1n) and (γ, 2n) are obtained using the experimental–theoretical method (ETM) for evaluating using both experimental cross sections of neutron yield reaction σ^exp(γ, xn) that are free of neutron multiplicity problems, and theoretically calculated F _i ^theor ratios of the cross sections of definite (i) partial reactions to cross section σ^theor(γ, xn). It is shown that the evaluated cross sections differ noticeably from the experimental data.     

Superposition of M<Subscript>5</Subscript>X<Subscript>5</Subscript> superstructures and X-ray diffraction in TiO<Subscript>1.0</Subscript> titanium monoxide

The interpretation of diffraction spectra of ordered high-temperature phases of solid solutions and strongly nonstoichiometric compounds is discussed. It has been shown that variations of the intensities of superstructure reflections, which cannot be explained within simple ordering models, can be due to the superposition of superstructures with different symmetries in the matrix of the basis crystal structure. Using an example of atom–vacancy ordering in TiO_1.0 titanium monoxide, a model of the order–order transition state formed by the superposition of low-temperature monoclinic (space group A2/m (C2/m)) and high-temperature cubic (space group Pm3?m) M₅X₅ superstructures has been proposed. It has been shown that the transition state is thermodynamically equilibrium and should be implemented instead of the M₅X₅ cubic superstructure. The transition state model can be considered as an M_(5–i)X_(5–i) superstructure (i = 1, 14/18, 11/18) with the monoclinic symmetry (space group P1m1).     

Photoionization of the Xe atom and Xe@C<Subscript>60</Subscript> molecule

Photoionization of the Xe atom and Xe@C₆₀ molecule have been studied usingthe random phase approximation with exchange (RPAE) method. The Xe atom was described byrelaxed orbitals including overlap integrals. The C₆₀ fullerene has beenrepresented by an attractive short range spherical well with potentialV(r), given byV(r) =  ?V ₀ forr _i  < r < r _o ,otherwise V(r) = 0 wherer _i andr _o are respectively, the inner and outerradii of the spherical shell. The time independent Schrödinger equation was solved usingboth regular and irregular solutions and the continuous boundary conditions atr _i andr _o . The results demonstrate improvementto previous calculations for both the Xe atom and Xe@C₆₀ molecule and comparevery well with the recent experimental data.     

Reliability of the data on the cross sections of the partial photoneutron reaction for <Superscript>63,65</Superscript>Cu and <Superscript>80</Superscript>Se nuclei

The cross sections of partial photoneutron reactions are evaluated for the ^63,65Cu and ⁸⁰Se isotopes. The cross sections are free of systematic uncertainties from shortcomings of the experimental methods for neutron multiplicity sorting based on measurements of neutron energy used in experiments with quasimonoenergetic annihilation photon beams. An experimental-theoretical method is used to evaluate cross sections σ^eval(γ, in)= F_i^theor σ^exp(γ, xn), where ratios F_i^theor = σ^theor(γ, in)/σ^theor(γ, xn) = σ^theor(γ, in)/σ^theor[(γ, 1n) + 2(γ, 2n) + …] are calculated using a combined model of photonuclear reactions, and σ^exp(γ, xn) is the experimental cross section of the neutron yield reaction free from neutron multiplicity sorting problems. The cross sections are evaluated for reactions (γ, 1n) and (γ, 2n) for the ^63,65Cu and ⁸⁰Se isotopes, and for the total photoneutron reaction σ(γ, Sn) = σ[(γ, 1n) + (γ, 2n) + …]. It is shown that noticeable deviations of the experimental cross sections from the evaluated values result from the unreliable sorting of neutrons between the channels with multiplicities 1 and 2.     

Optical properties of mechanically compressed K<Subscript>2</Subscript>SO<Subscript>4</Subscript> crystals

The effect of a uniaxial mechanical compression (σ_m ≤ 100 bar) on the spectral dependences (300–800 nm) of the birefringence Δn _i and refractive indices n _i of K₂SO₄ crystals is studied. The electronic polarizabilities, refractions, and parameters (λ_0i , B _1i ) of ultraviolet oscillators of mechanically compressed crystals are calculated. It is shown that the dispersions of Δn _i(λ) and n _i(λ) are normal and sharply increase near the absorption edge. It is found that the uniaxial compression changes the value of the dispersions dΔn _i/dλ and dn _i/dλ rather than their character. It is ascertained that the simultaneous action of the compressions σ_x and σ_z, as well as of σ_y and σ_z, leads to the appearance of new isotropic states in the K₂SO₄ crystal, which manifests itself in the equality of corresponding birefringences. It is shown that the baric dependences n _i(σ) are determined by the change in the density of oscillators (～30%), by the shift of the absorption edge and effective band maximum and by the change in the oscillator strength (～70%).     

Data on photoneutron reactions from various experiments for <Superscript>133</Superscript>Cs, <Superscript>138</Superscript>Ba and <Superscript>209</Superscript>Bi nuclei

Basic methods for determining cross sections for photoneutron partial reactions are examined. They are obtained directly in experiments with quasimonoeneregetic annihilation photons or from the cross section for the (γ, xn) = (γ, 1n) + 2(γ, 2n) + 3(γ, 3n) +... neutron-yield reaction in experiments with bremsstrahlung photons by introducing corrections based on statistical nuclear-reaction theory. The difference in the conditions of these experiments, which leads to discrepancies between their results because of sizable systematic errors, is analyzed. Physical criteria are used to study the reliability of data on the photodisintegration of ¹³³Cs, ¹³⁸Ba, and ²⁰⁹Bi nuclei. The cross sections for partial and total reactions satisfying the reliability criteria are evaluated within the experimental–theoretical method (σ^eval(γ, in) = F_i^theor × σ^expt(γ, xn)) on the basis of the experimental cross sections σ^expt(γ, xn) and the results of the calculations within the combined model of photonuclear reactions.     

Microscopic theory of second-order and third-order elastic constants for an NaCl crystal

Relations between the second-order and third-order symmetry-independent elastic constants and the energy of interatomic interactions dependent on the mutual arrangement of pairs and triplets of atoms are obtained for crystals belonging to the crystal class O _h. The derived relations and experimental data on the elastic constants are used to calculate four third-order elastic constants and the temperature dependence of the elastic anisotropy factor a(T) for an NaCl crystal. The calculated dependence a(T) is in qualitative agreement with the experimental dependence a _exp(T).     

Mechanism of charge transfer in <Emphasis Type="Italic">n</Emphasis>-CdS/<Emphasis Type="Italic">p</Emphasis>-CdTe heterojunctions

The capacitance-voltage and current-voltage characteristics of the n-CdS/p-CdTe heterosystem are investigated. Analysis of these characteristics demonstrates that the CdTe_1?x S _x solid solution formed at the n-CdS/p-CdTe heterointerface is inhomogeneous in both the conductivity and composition. The thickness of solid solutions is estimated from the capacitance-voltage characteristics. It is shown that, for the n-CdS/p-CdTe heterosystem, the current-voltage characteristic in the current density range 10^?8-10^?5 A cm^?2 is governed by the thermal electron emission, whereas the current in the heterostructure at current densities in the range 10^?4-10^?2 A cm^?2 is limited by recombination of charge carriers in the electroneutral region of the CdTe_1?x S _x solid solution. The lifetime and the diffusion length of minority charge carriers in the CdTe_1?x S _x solid solution and the surface recombination rate at the interface between the CdS layer and the CdTe_1?x S _x solid solution are determined. It is demonstrated that the n-CdS/p-CdTe heterostructure operates as a p-i-n structure in which CdTe is a p layer, CdTe_1?x S _x is an i layer, and CdS is an n layer.     

Viscosity Correlations with Nuclear (Proton) Magnetic Resonance Relaxation in Oil Disperse Systems

Using nuclear (proton) magnetic resonance relaxometry (NMRR) was studied oil disperse systems. Dependences of NMR–relaxation parameters—spin–lattice T_1i, spin–spin T_2i relaxation times, proton populations P_1i and P_2i, and petrophysical correlations were received for light and heavy oils. Experimental results are interpreted on the base of structure-dynamical ordering of oil molecules with structure unit formation.     

Metastable <Emphasis Type="Italic">X</Emphasis> centers in cadmium telluride single crystals

A model is proposed for metastable DX centers formed through Jahn-Teller distortion of the crystal lattice of cadmium telluride, i.e., through the displacement of a D _Cd residual donor impurity atom (where D is a Group III element of the periodic table) to the region of a nearest neighbor interstice. The configuration-coor-dinate diagram for a V _Cd-D _i associated defect is constructed with due regard for the tetrahedral and hexagonal positions of interstitial atoms. The Stokes shift, n-type conductivity, location of the Fermi level, specific features of photoluminescence, and some other effects are explained in terms of the configuration-coordinate diagram. The results of experimental investigations of the energy spectrum of DX centers in cadmium telluride single crystals are in agreement with available theoretical data.     

Diffraction spectra of order–order transition structural states in titanium monoxide

A new class of M_(n?i)X_(n?i) superstructures (n is an integer constant and i is a rational variable) that are formed after incomplete equilibrium second-order order–order phase transitions in solid solutions and in compounds with atom–vacancy ordering is proposed. New superstructures are superpositions of partially disordered M _n ?X _n superstructures of various symmetries in the matrix of the basic crystal structure. The model parameters affecting the positions and intensities of superstructure reflections on diffraction patterns have been studied by example of the high-temperature ordered phase β-TiO of titanium monoxide. It has been shown that the diffraction spectra of the low-symmetric M_(5-i)X_(5-i) superstructure (space group P1m1) and the high-symmetric M₅X₅ superstructure (space group Pm3?m) at certain parameters are identical in the positions of superstructure reflections.     

New data on the mechanism of decay of the giant dipole resonance in the <Superscript>58</Superscript>Ni nucleus

New data on the mechanism of decay of the giant dipole resonance in the ⁵⁸Ni nucleus are obtained from an analysis of the experimental cross sections for the photonucleon reactions ⁵⁸Ni(γ, p_i)⁵⁷Co and ⁵⁸Ni(γ, n_i)⁵⁷Ni. The method used in this analysis takes into account both the energy spread of the dipole strength concentrated in various isospin components of the giant dipole resonance and the spread of the spectroscopic strength of the populated nucleon-hole states over the levels of the final nuclei. The entire body of experimental spectroscopic information about the levels of the final nuclei ⁵⁷Co and ⁵⁷Ni is employed. It is found that the probability of the semidirect mechanism of decay of the giant dipole resonance in the ⁵⁷Ni nucleus lies in the range 0.16–0.3. The probability of semidirect processes is much higher in the (γ, n) channel (0.28–0.62) than in the (γ, p) channel (0.07–0.17).     

Role of initial correlation in coarsening of a ferromagnet

We study the dynamics of ordering in ferromagnets via Monte Carlo simulations of theIsing model, employing the Glauber spin-flip mechanism, in space dimensionsd = 2 and3, on square and simplecubic lattices. Results for the persistence probability and the domain growth arediscussed for quenches to various temperatures (T _f ) below the criticalone (T _c ), from differentinitial temperatures T _i ≥T _c . In long timelimit, for T _i >T _c ,the persistence probability exhibits power-law decay with exponents θ ? 0.22 and? 0.18 in d = 2 and 3, respectively. For finite T _i , the early timebehavior is a different power-law whose life-time diverges and exponent decreases asT _i →T _c . The two steps areconnected via power-law as a function of domain length and the crossover to the secondstep occurs when this characteristic length exceeds the equilibrium correlation length atT =T _i . T _i =T _c is expected toprovide a new universality class for which we obtain θ ≡θ _c ? 0.035 ind = 2 and?0.105 in d = 3. The time dependenceof the average domain size ?, however, is observed to be rather insensitive tothe choice of T _i .     

Cross sections of electron capture by Boron ions in gaseous media

We study the cross sections σ_{i, i?1}, σ_{i, i?2}, and σ _{i, i?3} of capture of one, two, and three electrons by boron ions with charges i=1?5 and velocities V=(1.83?5.50)V₀ in gaseous media with atomic numbers Z_t varying from 1 to 54. The oscillatory form of the Z_t dependence of electron capture cross section by boron ions, which has been established for lighter ions, is confirmed.