Calculation of spectroscopic parameters of diatomic van der walls molecules: Inert gas atom-halogen atom

Based on the effective pseudopotential method with the use of a new form of the polarization interaction potential that is obtained from calculating the major polarization diagrams of perturbation theory in the Thomas-Fermi approximation a calculation of interatomic potentials in the “halogen atom in the ground state F—inert gas atom Br” system is performed. The results of calculating on its basis the quasimolecular terms of the sought van der Waals system that ascertain the available data are given. Comparison with the available experimental and theoretical data is made. Odessa Hydrometeorological Institute, 15, L'vovskaya St., Odessa, 270016. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 64, No. 2, pp. 256–259, March–April, 1997.     

Calculation of the spectroscopic characteristics of biatomic van der Waals molecules and ions: Inert gas atom — halogen-type inert gas ion in the ground state

The interatomic potentials in a system formed by an ion of an inert gas in the ground state and an atom of an inert gas (e.g., Ne⁺, Ar⁺-Ne, Ar, Kr, Xe) are calculated on the basis of a calculation of the most important polarization diagrams of perturbation theory in the Thomas-Fermi approximation. The calculation employs the effective pseudopotential method using a new form of the polarization interaction potential. Results are presented from a calculation of the quasimolecular terms of particular van der Waals systems that improve existing data; some of the data were obtained in earlier studies. Odessa Hydrometeorological Institute. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 3, pp. 36–40, March, 1998.     

Perturbation theory for the π+π− atom

A perturbation-theory framework is developed for calculation of the characteristics of the atom π ⁺π⁻ on the basis of the field-theoretic Bethe-Salpeter approach. A closed expression is obtained for the first-order correction to the lifetime of the π⁺π⁻ atom. Pis’ma Zh. éksp. Teor. Fiz. 66, No. 12, 747–752 (25 December 1997) Published in English in the original Russian journal. Edited by Steve Torstveit.     

Calculation of diatomic van der Waals systems inert gas atom-halogen type inert gas ion in the ground state

Interatomic potentials are calculated for the systems inert gas ion in the ground state-inert gas atom Ne⁺, Xe⁺-Ne, Ar, Kr, Xe, Fr. The calculation is performed by the effective pseudopotential method using the new form of the polarization interaction potential obtained by calculating the most important polarization diagrams of perturbation theory in the Thomas-Fermi approximation. The quasimolecular states of these van der Waals systems are calculated to refine the available data; some data are obtained for the first time. Translated from ZhurnalStrukturnoi Khimii, Vol. 39, No. 4, pp. 591–595, July–August, 1998     

Calculation of the spectroscopic parameters of van der waals diatomic molecules: An excited alkali Na or K atom and an inert gas atom

The interatomic potentials in a system of an excited Na or K atom and an inert gas atom are calculated on the basis of the effective pseudopotential method, using a new form of the polarization interaction potential obtained by calculating the most important polarization diagrams of perturbation theory in the Thomas-Fermi approximation. The results of a calculation, on its basis, of the intermolecular terms of this van der Waals system are given, refining the existing data; some of the results have been obtained for the first time. A comparison is made with the available experimental and theoretical data. Odessa Hydrometeorological Institute. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 9, pp. 32–35, September, 1996.     

Effect of the initial charge and charge-state fluctuations on the range parameters of high-energy ions

A model used in calculating the depth distribution of implanted atoms, and the energy released into the electron and nuclear subsystems of the solid is studied. It takes into account the initial charge and the fluctuations of charge states of high-energy ions with energies E⩽1 MeV amu⁻¹. The results of calculations are obtained on the basis of solutions of transport equations. Satisfactory agreement between theoretical predictions and experimental results is observed for a broad class of ion-target systems. Zh. éksp. Teor. Fiz. 113, 489–498 (February 1998)     

Weak e+e− lines from internal pair conversion observed in collisions of 238U with heavy nuclei

We present the results of a Doppler-shift correction to the measured e⁺e⁻–sum-energy spectra obtained from e⁺e⁻–coincidence measurements in ²³⁸U +²⁰⁶Pb and ²³⁸U +¹⁸¹Ta collisions at beam energies close to the Coulomb barrier, using an improved experimental setup at the double-Orange spectrometer of GSI. Internal-Pair-Conversion (IPC) e⁺e⁻ pairs from discrete nuclear transitions of a moving emitter have been observed following Coulomb excitation of the 1.844 MeV (E1) transition in ²⁰⁶Pb and neutron transfer to the 1.770 MeV (M1) transition in ²⁰⁷Pb. In the collision system ²³⁸U +¹⁸¹Ta, IPC transitions were observed from the Ta-like as well as from the U-like nuclei. In all systems the Doppler-shift corrected e⁺e⁻–sum-energy spectra show weak lines at the energies expected from the corresponding γ–ray spectra with cross sections being consistent with the measured excitation cross sections of the γ lines and the theoretically predicted IPC coefficients. No other than IPC e⁺e⁻–sum-energy lines were found in the measured spectra. The transfer cross sections show a strong dependence on the distance of closest approach (R_min), thus signaling also a strong dependence on the bombarding energy close to the Coulomb barrier. Received: 22 July 1997 / Revised version: 15 October 1997     

Research on the influence of fabrication parameters on the performance of buried ion-exchanged glass waveguides using the variational method

The variational method is proposed to analyze the influence of the fabrication parameters on the performance of buried K⁺–Na⁺ ion-exchanged Er³⁺–Yb³⁺ ions co-doped glass waveguide. The unknown parameters of the Hermite–Gaussian functions as the trial field distribution are determined based on the scalar variational principle. It is demonstrated that the results calculated in this paper agree with those measured in the experiment. The mode dimensions, the effective refractive index, and the overlap factor as the functions of the fabrication parameters are investigated. These results of the variational analysis are useful for the design and optimization of Er³⁺–Yb³⁺ ions co-doped waveguides.     

Calculation of conformations and vibrational spectra of a fragment of the 2,6-hydroxyethyl cellulose molecule

We have used the molecular mechanics method for conformational analysis of a fragment of the molecule of a water-soluble cellulose ether: 2,6-hydroxyethyl cellulose (2,6-HEC). As a result of rotation about the C-C and C-O bonds within the bulky side substituents on the C5 and C2 backbone atoms in the fragment of the 2,6-HEC molecule, we have obtained 12 of the most stable conformers for this fragment with strain energies differing within the range 0–2.3 kcal/mol. We have shown that the most stable conformers have the following conformations for the groups of atoms on the bonds C5-C6, C6-O6, C13-O6, C10-C13: gt, g⁻, g⁺, g⁺ and gg, t, g⁺, g⁺ respectively; and on the bonds C2-O2, C11-O2, C7-C11: g⁺g⁻, g⁻, g⁺ respectively. For the conformers obtained, using the same method we calculated the frequencies and the potential energy distribution (PED) for their normal vibrations (NV). Comparative analysis showed high sensitivity of both the frequency and the PED of the normal vibrations to conformational changes within the indicated bulky substituents over the entire analyzed spectral region (800–1500 cm⁻¹ for the methylene groups). We introduce the concept of “conformational characteristicity” of both the frequency and the mode of vibration. We show that it is possible to analyze the conformations of the bulky substituents of the fragment of the 2,6-HEC molecule using its vibrational spectrum. __________ Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 73, No. 1, pp. 42–53, January–February, 2006.     

Subthreshold and near threshold K+ meson photoproduction\newline on nuclei

The inclusive K⁺ meson production in photon–induced reactions in the near threshold and subthreshold energy regimes is analyzed with respect to the one–step (γN→K ⁺ Y, Y=Λ,Σ) incoherent production processes on the basis of an appropriate new folding model, which takes properly into account the struck target nucleon removal energy and internal momentum distribution (nucleon spectral function), extracted from recent quasielastic electron scattering experiments and from many–body calculations with realistic models of the NN interaction. Simple parametrizations for the total and differential cross sections of the K⁺ production in photon–nucleon collisions are presented. Comparison of the model calculations of the K⁺ differential cross sections for the reaction γ+C¹² in the threshold region with the existing experimental data is given, that displays the contributions to the K⁺ production at considered incident energies coming from the use of the single–particle part as well as high momentum and high removal energy part of the nucleon spectral function. Detailed predictions for the K⁺ total and differential cross sections from γH², γC¹² and γPb²⁰⁸ reactions at subthreshold and near threshold energies are provided. The influence of the uncertainties in the elementary K⁺ production cross sections on the K⁺ yield is explored. Received: 12 April 1999 / Revised version: 11 September 1999     

Calculation of the binding energy in negative ions of heavy elements

A calculation is made of the binding energy of an electron in negative ions of complex heavy Ga, In, Tl atoms in terms of the polarization potential formalism and the relativistic perturbation theory with a model potential of the zeroth-order approximation. The results obtained refine the literature data on the negative ions investigated. Odessa Hydrometereological Institute, 15, L'vovskaya St., Odessa, 270016, Ukraine. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 66, No. 1, pp. 116–119, January–February, 1999.     

Calculation of the binding energy in negative ions of calcium and barium

The binding energy of an electron in negative ions of the alkali-earth atoms Ca, Ba is calculated based on the formalism of the polarization potential and relativistic perturbation theory with the model potential in the zeroth-order approximation. The results obtained contribute to refinement of the available literature data for the sought negative ions. Odessa Hydrometeorological Institute, 15, L’voskaya St., Odessa, 270016, Ukraine. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 64, No. 1, pp. 108–111, January–February, 1997.     

Radial excitations of low–lying baryons and the Z + penta–quark

Abstact: Within an extended Skyrme soliton model for baryons the interplay between the collective radial motion and the SU(3)–flavor–rotations is investigated. The coupling between these modes is mediated by flavor symmetry breaking. Collective coordinates which describe the corresponding large amplitude fluctuations are introduced and treated canonically. When diagonalizing the resulting Hamiltonian flavor symmetry breaking is fully taken into consideration. As eigenstates not only the low–lying (1/2)⁺ and (3/2)⁺ baryons but also their radial excitations are obtained and compared to the empirical data. In particular the relevance of radial excitations for the penta–quark baryon Z ⁺ (Y=2, I=0, J ^π=(1/2)⁺) is discussed. In this approach its mass is predicted to be 1.58 GeV. Furthermore the widths for various hadronic decays are estimated which, for example, yields Γ(Z ⁺→NK) ∼ 100 MeV for the only permissible decay process of the Z ⁺. Received: 20 April 1998 / Revised version: 29 May 1998     

Study of Δ(1232) isobar electroproduction at the VEPP-2M e + e − collider

Results from the Spherical Nonmagnetic Detector (SND) on Δ(1232) isobar electroproduction in the collisions of beam electrons (positrons) and residual gas nuclei in the VEPP-2M e ⁺ e ⁻ collider are presented. On the basis of the data obtained the expected counting rate of this process in future high-luminosity e ⁺ e ⁻ colliders (φ, c-τ, and b factories) is estimated. Pis’ma Zh. éksp. Teor. Fiz. 67, No. 10, 737–740 (25 May 1998) Published in English in the original Russian journal. Edited by Steve Torstveit.     

Evaluation of the rate constants of dissociative and ternary recombination reactions of argon ions on the basis of the results of ballistic experiments

AbstractExperimental data on the change in the electron density in the wake of a ballistic object traveling at velocities V _∞=3.4–4.9 km/s in argon at pressures p _∞=30–100 Torr are processed and analyzed. A reaction scheme is proposed which takes into account the recombination of charged particles, processes of ionic conversion, and the excited states of the atom. The solution of the equations of a nonequilibrium boundary layer for flow in the wake is used to formulate the inverse problem of determining the rate constants for dissociative recombination Ar ₂ ⁺ +e→Ar+Ar and ternary recombination Ar⁺+e+Ar→Ar+Ar. The “nearest-neighbor” approximation is used to obtain theoretically an expression for the ternary recombination coefficient as a function of temperature and pressure. Numerous solutions of inverse problems and a comparison with experiments demonstrates the validity of the expression obtained for the ternary recombination coefficient. It is shown that this expression is valid for moderate pressures and complements the Pitaevskii result for low pressures and the Langevin result for high pressures. Zh. Tekh. Fiz. 67, 12–18 (May 1997)     

Short-Range Order of the Rotational Degree of Freedom of the Glycine Molecule in Triglycine Sulfate Glass State

The unit cell of triglycine sulfate (TGS) contains the following glycine ions: dimers (GIISHBGIII)⁺ with a short hydrogen bond (SHB) and a monomer (SO₄LHBGI)⁺ with a long hydrogen bond (LHB) to the SO₄ ²⁻ anion. The spontaneous polarization results from a statistical charge distribution and the Coulomb interaction between SO₄ ²⁻ and fast rotating –NH₃ ⁺ groups. In the lamellar model, chains of –SO₄–(GIISHBGIII)–SO₄–(GIISHBGIII)–SO₄ lying along the polar b-axis are linked perpendicularly to this axis by SO₄LHBGI⁺ units. Tilting the LHBGI⁺ ion around the axis in the mirror plane decides on the direction of the charge displacement from this symmetry plane. The reversal of the spontaneous polarization, i.e., −P _S↔ +P _S, is related to the rotation of the NH₃ group. If this rotation becomes slowed down at low temperature and/or under high pressure, the coercive field increases dramatically. Application of an external electric field E _⊥ perpendicular to the b-axis leads to a hysteresis loop of the polarity P(E), and finally to its disappearance. This phenomenon comes from an ordering of protons in hydrogen bonds perpendicular to the polar axis. This is the first study of the E _⊥ effect by nuclear magnetic resonance. Authors' address: Jan Stankowski, Institute of Molecular Physics, Polish Academy of Sciences, Smoluchowskiego 17, Poznań 60-179, Poland     

Calculation of conformations and vibrational spectra of a monomeric fragment of the 2,6-carboxymethyl cellulose molecule

A theoretical conformational analysis has been carried out for the side substituents of a fragment of the molecule for 2,6-carboxymethyl cellulose (a water-soluble cellulose ether), and the frequencies and the potential energy distribution of the normal vibrations have been calculated for the most stable conformers of the ether groups of this fragment in the approximation of the molecular mechanics method. It has been shown that the most stable conformers are those that have the conformations gg, t, g⁻, g⁻, g⁻-for the groups of atoms on the bonds C5-C6, C6-O6, C13-O6, C10-C13, C10-O9 and the conformations g⁺g⁻, g⁺, g⁻, g⁻; g⁺g⁻, g⁻, g⁻, g⁻; g⁺g⁻, g⁻, g⁺, t for the groups of atoms on the bonds C2-O2, C11-O2, C7-C11, C7-O8. Comparative analysis of the calculated frequencies and the potential energy distribution of the normal vibrations for 13 of the most stable conformers showed, as in the case of the 2,6-hydroxyethyl cellulose molecule, that the frequencies and modes of the normal vibrations are highly sensitive to conformational transitions in the analyzed spectral region (800–1500 cm⁻¹). The characteristic patterns for the change in the frequencies and modes of the normal vibrations have been established in connection with conformational transitions within both side substituents. The observed conformational lability of the bulky substituents in the cellulose ether molecules and its manifestations in the vibrational spectrum provide a basis for hypothesizing that one of the major mechanisms for the process of their thermal gelation in aqueous solutions is conformational transitions within these substituents. __________ Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 74, No. 1, pp. 5–15, January–February, 2007.     

Fluorimetric Determination of Some Sulfur Containing Compounds Through Complex Formation with Terbium (Tb<Superscript>+3</Superscript>) and Uranium (U<Superscript>+3</Superscript>)

Two simple, sensitive and specific fluorimetric methods have been developed for the determination of some sulphur containing compounds namely, Acetylcysteine (Ac), Carbocisteine (Cc) and Thioctic acid (Th) using terbium Tb⁺³ and uranium U⁺³ ions as fluorescent probes. The proposed methods involve the formation of a ternary complex with Tb⁺³ in presence of Tris-buffer method (I) and a binary complex with aqueous uranyl acetate solution method (II). The fluorescence quenching of Tb⁺³ at 510, 488 and 540 nm (λ_ex 250, 241 and 268 nm) and of uranyl acetate at 512 nm (λ_ex 240 nm) due to the complex formation was quantitatively measured for Ac, Cc and Th, respectively. The reaction conditions and the fluorescence spectral properties of the complexes have been investigated. Under the described conditions, the proposed methods were applicable over the concentration range (0.2–2.5 μg ml⁻¹), (1–4 μg ml⁻¹) and (0.5–3.5 μg ml⁻¹) with mean percentage recoveries 99.74±0.36, 99.70±0.52 and 99.43±0.23 for method (I) and (0.5–6 μg ml⁻¹), (0.5–5 μg ml⁻¹), and (1–6 μg ml⁻¹) with mean percentage recoveries 99.38±0.20, 99.82±0.28 and 99.93±0.32 for method (II), for the three cited drugs, respectively. The proposed methods were successfully applied for the determination of the studied compounds in bulk powders and in pharmaceutical formulations, as well as in presence of their related substances. The results obtained were found to be in agree statistically with those obtained by official and reported ones. The two methods were validated according to USP guidelines and also assessed by applying the standard addition technique.     

Subthreshold K + meson production in proton–nucleus reactions and nucleon spectral function

The inclusive K ⁺ meson production in proton–nucleus collisions in the near threshold and subthreshold energy regimes is analyzed with respect to the one–step (pN→K ⁺ YN, Y=Λ,Σ) and two–step (pN→NNπ, NN2π; πN→K ⁺ Y) incoherent production processes on the basis of an appropriate new folding model, which takes properly into account the struck target nucleon removal energy and momentum distribution (nucleon spectral function), extracted from recent quasielastic electron scattering experiments and from many–body calculations with realistic models of the NN interaction. Comparison of the model calculations of the K ⁺ total and double differential cross sections for the reaction p+C ¹² with the existing experimental data is given, illustrating both the relative role of the primary and secondary production channels at considered incident energies and those features of the cross sections which are sensitive to the high momentum and high removal energy part of the nucleon spectral function that is governed by nucleon–nucleon short–range and tensor correlations. It is found that the in–medium modifications of the available for pion and kaon production invariant energies squared due to the respective optical potentials are needed to account for considered experimental data. Received: 2 April 1997 / Revised version: 7 August 1997     

Dependence of the disintegration (fission) energy of the ground states of isotopic nuclei with Jπ=const on the reduced mass of the daughter fragments

It is shown that the S-matrix formalism of the two-fragment problem for variable values of the reduced mass μ may be suitable for describing the disintegration of the ground states of composite isotopic systems with J^π =const along channels which contian n (n>2) daughter fragments. Odessa State Academy of Construction and Architecture. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 7, pp. 65–69, July, 1996.