Small Molecule Sorption and Desorption in and Out of Iota‐Carrageenan Gels

Small molecule sorption and desorption in and out of Iota‐Carrageenan was studied by using steady‐state fluorescence (SSF) technique. Pyranine dissolved in water used as fluorescence probe. Fluorescence emission intensity, I _p from pyranine was monitored for studying sorption and desorption processes at various temperatures. The Fickian model was applied to produce sorption, D_s, early desorption, D_ed, and desorption, D_d, coefficients. Corresponding activation energies were obtained and found to be 20.5 kJ mol^?1, 7.0 kJ mol^?1 and 34.9 kJ mol^?1, respectively. The observed D_ed value is an order of magnitude smaller than the D_s and D_d coefficients. On the other hand, sorption processes were shown to be twice as fast as desorption processes.     

Calculation of Quantum‐Chemical Characteristics of the Ground and Excited Electronic States of Porphin and Its Tetrapyrrole Isomers

Using the CNDO/S method, we have performed quantumchemical calculations of the ground and excited electronic states of porphin molecules (symmetry D _2h ) and a number of porphin isomers: porphycene (C_2h ), hemiporphycene, corphycene (C_2v ), isoporphycene, and three nonsynthesized structural isomers of the porphin skeleton by its bridge groups —(CH) _meso —. The results of the calculations are compared with the corresponding data for the freebase porphin molecule (H₂P). Near the boundary between the occupied and vacant orbitals the isomers form rows of singleelectron levels with similar energy characteristics. For the MOs of these isomers, the H₂P MOs closest in distribution on the comparable atomic centers are given. The weak (Q) and strong (B) transitions in the visible and near UV regions point to the porphyrin type of spectra of all the isomers. The calculation data on the excited electronic states of N, g, and ntype H₂P near and above the B states are given; the presence of such states in other isomers is shown. The calculation does not point to a difference in the position of the first singlet transitions in the first five isomers. The calculation data on the lower singlettriplet transitions are also reported.     

Fine‐Structure Fluorescence Spectrum of a Dication Form of Porphin in an Inorganic Gel Matrix

It is shown that the molecules of the free base of porphin (H₂P) incorporated into an inorganic tetraethoxysilane (TEOS) gel matrix produce a dication form H₄P²⁺. A finestructure spectrum of the fluorescence of H₄P²⁺ is obtained at 4.2 K on selective photoexcitation. A conclusion on the manifestation of the outofplane vibrations of the porphyrin macrocycle in the lowfrequency region of the vibronic spectrum of porphin dication is drawn and the assignments of the corresponding frequencies to the vibrations of a certain form are suggested.     

Quantum‐Chemical Investigation of Hydrogen Bonds in Porphin

Using the DFT Becke–Lee–Yang–Parr exchangecorrelation threeparametric functional (B3LYP), we have calculated the geometry, the electron density distribution, and the vibration frequencies for pyrrole, porphin, and their 13 analogs with a regularly varying structure. It is shown that the determining role in the change in the frequencies of stretching and outofplane deformation vibrations of porphin compared to pyrrole is played by intramolecular hydrogen bonds at the porphyrin macroring center. We have separately considered and compared with the data for porphin complexes of pyrrole with different intermolecular hydrogen bonds: with an aromatic ring (NH··· cluster formed by the pyrrole selfaggregation in the liquid state) and an unshared electron pair (NH···OH₂ and NH···NC₄H₄ clusters). The degree of participation of the NH group in the hydrogen bonds increases in the series NH··· cluster, porphin, NH···OH₂ and NH···NC₄H₄ clusters.     

Peculiarities of the SERS Spectra of 4,4′-Bipyridine Molecule in a Single Molecule Detection Regime

The paper describes briefly main statements of the theory of the SERS spectra with regards to the single molecule regime, when the enhancement achieves the values ~10¹⁴?10¹⁵. Analysis of the spectra of 4,4′-bypyridine, obtained on the dimer lattice of sharp nanoparticles points out that the observed enhancement is caused exclusively by a strong quadrupole light-molecule interaction, which manifests in the presence of lines, caused by vibrations with the unit irreducible representations of the D₂ and D_2h symmetry groups, which apparently describe the symmetry properties of the molecule. The study of the spectra, obtained by tip enhanced spectroscopy demonstrates that the strong quadrupole light-molecule interaction still has a governing role, however the strong dipole interaction still manifests in the existence of very weak forbidden lines. This result apparently is associated with another experimental geometry.     

Calculation of the Parameters of a One‐Coordinate Model of the VGaSAs and VGaSnGa Complexes in Gallium Arsenide

Experimental optical bands of the emitting complexes (a gallium vacancy with a donor at the nearest, from the vacancy, sublattice site) V_GaS_As and V_GaSn_Ga in GaAs are investigated in a wide temperature range. The parameters of a onecoordinate model of these centers are determined. A configurationcoordinate diagram of the V_GaS_As complex is constructed. Calculation of the field dependences of emission rates is carried out in terms of the parameters of the onecoordinate model of the V_GaS_As complex and the data obtained are compared with the results of experimental studies of the emission of electron holes from a deeplying center of the V_GaS_As complex.     

Calculation of Aberrations Introduced by a Crystal Components

建立了折射光线轨迹的软件包和提出了波象差的计算方法．利用这个软件包，分析了双焦透镜的各类象差和象差与入射角的关系．这个软件包的特点是各种物理量的计算十分清晰，它为改进晶体元件的设计提供了理论依据．     

Calculation of Systematic Errors in Determining Light‐Scattering Matrix Elements

We consider systematic errors in determining lightscattering matrix elements by a device in which the polarization properties of probing radiation change depending on different angular positionings of the principal directions of the first phase plate, and we perform polarization analysis of scattered radiation using the Fourier expansion of the signal from a photodetector that records the intensity of radiation passed through the rotating second phase plate and a stationary analyzer. Formulas estimating the errors arising in separate deviation of the axes of the anisotropic optical elements in the illuminating and lightreceiving channels of the measuring device were derived. Using the method of mathematical simulation, we consider the combined influence of various inaccuracies in positioning anisotropic elements.     

Role of Interactions in Electronic Structure of a Two-Electron Quantum Dot Molecule

We have studied a two-electron quantum dot molecule in a magnetic field. The electron interaction is treated accurately by the direct diagonalization of the Hamiltonian matrix. We calculate two lowest energy levels of the two-electron quantum dot molecule in a magnetic field. Our results show that the electron interactions are significant, as they can change the total spin of the two-electron ground state of the system by adjusting the magnetic field between S = 0 and S = 1. The energy difference AE between the lowest S = 0 and S = 1 states is shown as a function of the axial magnetic field. We found that the energy difference between the lowest S = 0 and S = 1 states in the strong-B S = 0 state varies linearly. Our results provide a possible realization for a qubit to be fabricated by current growth techniques.     

Microstructure of a Spark Discharge in Air in a Point–Plane Gap

A microchannel structure of a spark discharge initiated in atmospheric-pressure air in a point–plane gap has been discovered by shadow photography. The structure has been observed since the onset of the discharge glow. The evolution of the microstructure over times from several nanoseconds to several tens of nanoseconds has been traced. Specifically, the development of microchannels from the point into the discharge gap, expansion of the microchannels, and their interaction have been observed. A correlation has been found between the microstructure of the spark channel in the discharge gap and its autograph on the surface of the plane electrode.     

Fluorescence as a Probe of Energy Dependence of Electron–Molecule Interaction

The fluorescence intensity dependences on electron kinetic energy, or fluorescence excitation functions, for some aromatic (perylene and p-terphenyl) and heterocyclic (biphenylfuran, oxazoles, and oxadiazoles) compounds are studied. It is found that the addition of phenyl rings to the above molecules result in a moderate decrease in excitation function. On the other hand, introducing heteroatoms such as oxygen or nitrogen leads to a substantial decrease in excitation function.     

Calculation of Momentum Coupled by a High-Power Laser Beam

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Calculation of the Tautomeric Properties of 3‐Formyl‐Tetrinic Acid by the ab initio and DFT Methods

We have carried out a nonempirical quantumchemical calculation with full optimization of the geometry of all theoretically possible tautomeric forms of 3formyltetrinic acid (FTRA) according to the Møller–Plesset secondorder perturbation theory with the use of a 6–31G(d) double zeta basis set. The correlation corrections to the total energy of molecules for optimized geometric configurations were calculated in the 631G(d,p) basis. All the possible tautomeric forms of FTRA and the harmonic vibrational frequencies were also calculated within the density functional theory (DFT) with the use of the Perdew–Burke–Ernzerhof (PBE) functional in a threeexponent basis. It is shown that FTRA in vapors (in the perfect gas approximation) exists in the form of a mixture of three enol forms, among which two exoforms predominate. The frequencies and forms of normal vibrations for each cisenol tautomer in the region of vibrations of ketogroups and double bonds differ widely, which permits identification of the tautomers present in the mixture. The possible mechanisms of enolenol transformations of 3acyltetrinic acids are discussed.     

Calculation of acoustic scattering of a nonrigid surface using physical acoustic method

In this paper the physical acoustic method or the Kirchhoff approxima-tion is extended to treat the scattering of a nonrigid surface in order to estimatethe target strength of targets with absorbing coatings.By using the locally planewave approximation,the relationship between the sound pressure and its normalderivative on the surface can be represented by the plane wave reflectioncoefficient and the acoustic impedance of the surface.The resulting modifiedKirchhoff approximation involves the plane wave reflection coefficient.For aimpedance sphere,a comparison between the physical acoustic method and theexact solution shows that the physical acoustic method still is a good approxima-tion at higher κα values.     

Excitation of Elastic Wave of an Arbitrary Plane Source on Surface of a Multilayered Medium

We investigate the elastic waves excited by an arbitrary plane piezoelectric source on the surface of a multilayered medium. Based on the previous studies, the 2D elastic wavefield in the multilayered medium is extended to 3D space. The propagator matrix for the 3D wavefield is investigated and the displacement-stress response for the boundary conditions is obtained. The excitation and propagation of the Rayleigh and Love waves are analysed further. It is found that the propagation velocity of the Rayleigh and Love waves does not depend on the propagation azimuth θ in the plane parallel to the free surface of the multilayered medium while the displacement is strongly dependent on the azimuth θ.     

Random Motion of a Charged Test Particle with a Constant Classical Velocity in a Spacetime with a Plane Boundary

We study the random motion of a charged test particle coupled to electromagnetic vacuum fluctuations near a perfectly reflecting plane boundary with a nonzero classical constant velocity in a direction parallel to the plane. We calculate the mean squared fluctuations in the velocity and position of the test particle taking into account both fluctuating electric and magnetic forces. Our results show that the influence of fluctuating magnetic fields is, in general, of the higher order than that caused by fluctuating electric fields and is thus negligible.     

In—Plane Propagation of Cavity Polaritons in a Quantum Semiconductor Microcavity

Considering that the coupling among the heavy-hole exciton,light-hole exciton and the cavity photon can form bipolaritons in a quantum semiconductor microcavity,we calculate the group velocities of the cavity polaritons at different incident angles using the coupling model of three harmonic oscillators.The result indicates that the group velocities of the low and middle branches of the cavity polaritons have extrema,but the group velocities of the high branch increase with the increasing incident angle.     

Calculation of certain statistical and kinetic characteristics of aαSi∶H

The present work is devoted to a calculation of certain characteristics of the intrinsic random field ina-SiH, related to many statistical and kinetic properties of this disordered heteropolar (for not too low concentrations of hydrogen) substance. Estimates have been made of the values of effective charges of the bonds between the elements, and values of energies have been obtained which characterize the extent of the tail of the density of states in the forbidden band and of the tail of the coefficient of interband absorption of light under the condition < Eg, etc. Results of calculations are in good agreement with experimental data.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 9, pp. 22–26, September, 1985.     

Verification and Calculation of Negative Refractive Indices of a Meta-Material by Numerical Method

The verification and calculation of the negative refractive index of a meta-material is carried out by the finitedifference time-domain method. A slab and a prism of the meta-material are simulated. A genuine plane wave is generated by a two-direction periodic boundary condition (PBC) in the slab model. Based on an advanced phase extraction technique, the negative refractive index of the meta-material is verified by phase velocity measurement in the slab and prism measurement. From our results, not only the phenomenon of backward phase propagation but also the negative refraction is clearly observed. The index is also calculated precisely. The results from the two models are consistent.