Calculation of diatomic molecules with the lctoc method. Excited states of some homonuclear molecules and ions

Calculations are performed, using a basis of two-center functions described previously, for excited states of the following three-and four-electron compounds: H₂ ^–, He₂ ⁺, He₂, Li₂ ⁺². High efficiency is demonstrated for the frozen ionic core approximation and the nonorthogonal orbital method in such calculations. For four-electron systems the practical feasibility of the frozen hybrid core approximation is demonstrated.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 8, pp. 53–56, August, 1987.     

Search for a reliable methodology for PSD determination based on a combined molecular simulation-regularization-experimental approach: The case of PHTS materials

We present here a methodology for searching a robust pore size distribution (PSD) for adsorbent materials. The method is based on a combination of individual adsorption isotherms, obtained from Grand Canonical Monte Carlo simulations, a regularization procedure to invert the adsorption integral equation (Tikhonov regularization solved by singular value decomposition), and the needed experimental adsorption isotherm. The selection of several parameters from the available choices to start the procedure are discussed here: the size of the kernel (number of individual pores and number of experimental adsorption points to be included), the fulfillment of the Discrete Picard condition, and the L-curve criteria, all leading to find a reliable and robust PSD. The procedure is applied to plugged hexagonal templated silicas (PHTS), synthesized, and characterized in our laboratory.     

An AFM, XPS and electrochemical study of molecular electroactive monolayers formed by wet chemistry functionalization of H-terminated Si(1 0 0) with vinylferrocene

Molecular electroactive monolayers have been produced from vinylferrocene (VFC) via light-assisted surface anchoring to H-terminated n- and p-Si(1 0 0) wafers prepared via wet chemistry, in a controlled atmosphere. The resulting Si-C bound hybrids have been characterized by means of XPS and AFM. Their performance as semiconductor functionalized electrodes and their surface composition have been followed by combining electrochemical and XPS measurements on the same samples, before and after use in an electrochemical cell. White-light photoactivated anchoring at short (1 h) exposure times has resulted in a mild route, with a very limited impact on the initial quality of the silicon substrate. In fact, the functionalized Si surface results negligibly oxidized, and the C/Fe atomic ratio is close to the value expected for the pure molecular species. The VFC/Si hybrids can be described as (η⁵-C₅H₅)Fe²⁺(η⁵-C₅H₄)-CH₂-CH₂-Si species, on the basis of XPS results. Electrochemical methods have been applied in order to investigate the role played by a robust, covalent Si-C anchoring mode towards substrate-molecule electronic communication, a crucial issue for a perspective development of molecular electronics devices. The response found from cyclic voltammograms for p-Si(1 0 0) functionalized electrodes, run in the dark and under illumination, has shown that the electron transfer is not limited by the number of charge carriers, confirming the occurrence of electron transfer via the Si valence band. The hybrids have shown a noticeable electrochemical stability and reversibility under cyclic voltammetry (cv), and the trend in peak current intensity vs. the scan rate was linear. The molecule-Si bond is preserved even after thousands of voltammetric cycles, although the surface coverage, evaluated from cv and XPS, decreases in the same sequence. An increasingly larger surface concentration of Fe³⁺ at the expenses of Fe²⁺ redox centers has been found at increasing number of cv’s, experimentally associated with the growth of silicon oxide. Surface SiO⁻ groups from deprotonated silanol termination, induced by the electrochemical treatments, are proposed as the associated counterions for the Fe³⁺ species. They could be responsible for the observed decrease in the electron transfer rate constant with electrode ageing.     

53rd Meeting of the International Society of Electrochemistry

Russian Journal of Electrochemistry -     

Nonlinear wave processes in media containing cracks partially filled with a viscous liquid

A nonlinear (in the cubic approximation) relaxation equation of state is derived for a rod containing cracks partially filled with an incompressible viscous liquid. The nonlinear effects of the self-action and interaction of low-and high-frequency longitudinal elastic waves propagating in such a rod are studied for the cases of identical and size-varied cracks. Linear and nonlinear acoustic parameters characterizing the self-action and interaction of elastic waves in a cracked rod are determined.     

Seminorms and Continuity Modules for Functions Defined on a Segment

We describe in detail fundamental properties of continuity modules of various orders in the spaces L ^p of functions defined on a finite segment. We establish some general estimates of seminorms in terms of continuity modules with the best known constants. An example of application of these results to the best approximations is considered. Bibliography: 32 titles.     

Dynamics and spectra of excited states of water-micellar suspensions of single-walled carbon nanotubes

The dynamics of the photoinduced differential absorption and excited-state bleaching spectra of single-walled carbon nanotubes suspended in a micellar solution were studied in the spectral range from 40 to 1000 nm within a time interval from 70 fs to 150 ps under excitation by 50-fs pulses with photon energies 2 and 4 eV. The bleaching and absorption bands were observed in the spectra; the positions of the bleaching peaks were independent of the photon energy of the exciting femtosecond pulse in the range 2–4 eV. It was established that, for delay times shorter than 1 ps, the shape of the differential spectrum of excited nanotubes coincided with the shape of the second derivative of the absorption spectrum of unexcited nanotubes in the frequency range of exciting pulse above 18000 cm^?1 (the range of absorption bands of metallic nanotubes). In the frequency range below 16000 cm^?1 (the range of absorption peaks of semiconducting nanotubes), the bleaching peaks in the differential spectrum of excited nanotubes undergo a high-frequency shift of 200–300 cm^?1 with respect to the second-derivative spectrum of unexcited nanotubes. The excited-state relaxation rate constants were measured. They are well approximated by the exponential dependences and depend on the probe-pulse wavelength. An assumption was made about the nature of the observed spectra of excited nanotubes and about the excitation relaxation.     

Selective photorefractive scattering in LiNbO<Subscript>3</Subscript>:Rh crystals

Photorefractive scattering occurs in rhodium-doped lithium niobate crystals irradiated by coherent light. The photorefractive scattering has both wide-angle and selective components. The results of experimental investigation of selective photorefractive scattering in LiNbO₃:Rh crystals and calculation of the spatial structure of scattering are reported. The selective scattering is regarded as a kind of a frequency-degenerate fourwave vector interaction.     

Influence of seeded impurities on the fusion reactor operation

In order to study the influence of seeded impurities on ITER like reactor operation the COREDIV code has been extended to include the transport of several sputtered and/or injected impurities. In the COREDIV code the core plasma is treated in the frame of 1D radial transport model whereas in the edge the 2D multifluid code EPIT is used. The EPIT code solves in the slab geometry the MHD equations for densities and velocities for all ions species as well as for electron and ion temperatures. The iteration scheme in the code leads to steady state solution of coupled core and SOL system. The numerical results for Carbon and Nickel plate and seeded impurities Silicon and Neon are presented.