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.     

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.     

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.     

Polariton gap solitary waves in semiconductor microcavities

We study nonlinear dynamics of optical pulse propagation in the spectral region inside the polariton gap. It is shown that the Kerr nonlinearity can lead to formation of solitary waves in this region of frequencies.     

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.     

ISLAND—Inverse Square Law Acceleration Measurement Using iNertial Drift

By using a novel free-flying, rotating, optical bench aboard the International Space Station (ISS) as the basis for a measurement of differential acceleration between two gravitating bodies, in principle the Newtonian inverse-square law and the constant of gravitation, G, can be determined at the parts in 10⁶ level.     

Measurement of apex angle of the prism using total internal reflection

Total internal reflection technique is examined critically for the measurement of apex angle of the prism. Recognition of the critical boundary completely specifies the apex angle ‘A’ of the prism by keeping constant the ratio of refractive index of sample fluid (n₁=1.4) to that of glass (n₂=1.7). Recording of observations in the laboratory is dependent upon whether the apex angle ‘A’ of prism is greater than or less than or equal to critical angle ‘r_c’. The minimum value of error function ‘χ’ in the proximity of Abbe angle explain the choice of Abbe type instruments and shown invariant by relating positive ‘₊’ and the negative angle of emergence ‘₋’. Using ray-tracing technique, an expression for the length of the critical boundary ‘l’ is derived and is shown as a measure of the apex angle ‘A’ of the prism.

The choice of the realistic grazing condition leads us to two turning points for which error function ‘χ’ is minimal and yields appropriate option of the measurement of apex angle ‘A’ of the prism. It is further shown that the small error ‘ζ’ crept in the apex angle ‘A’ of the prism can lead to a significant error in the design of Pulfrich type instruments.

Experimental measurements are in-line with the predictions made.     

Effect of the structure of smooth copper surfaces on the accuracy of determination of the optical constants of copper

The accuracy of determination of the optical constants of smooth copper surfaces produced by different technologies is analyzed, with particular attention paid to the consideration of the influence of scattered radiation (which is ignored by many authors) on the retrieval of the optical constants of copper surfaces from reflected radiation. The neglect of scattered radiation can lead to errors as high as 50% in determining the optical constants for bulk copper. For thin films, the errors are much lower. The influence of surface oxidation during measurements in air and surface features of studied objects on the parameters to be determined is analyzed as well. It is shown that errors in determination of the constants are maximal in the plasma resonance region of copper.

     

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.