A comparative quantum-chemical analysis of electronic structures and spectroscopic parameters of cycloalkanes and cyclopolysilanes

A comparative quantum-chemical analysis of the electronic structures and spectroscopic parameters of the cycloalkanes C₃H₆, C₄H₈, C₅H₁₀, and C₆H₁₂ and their silicon analogs Si₃H₆, Si₄H₈, Si₅H₁₀ and Si₆H₁₂ was performed in the framework of the SCF MO LCAO method in the INDO approximation. Qualitative interpretation of “abnormal” ionization potentials and energies of electronic absorption spectra of cyclopolysilanes has been given. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1105–1108, June, 1997.     

A density functional study on magnetic exchange interaction between Mn(II) ion and nitronyl nitroxide radical in <Emphasis Type="Italic">trans</Emphasis>-and <Emphasis Type="Italic">cis</Emphasis>-metal-radical complexes

The magneto-structural correlation between a Mn(ll) ion, coordinated in an octahedral environment, and two nitronyl nitroxide radical ligands in trans- and cis-metal-radical complexes is investigated by the broken symmetry (BS) approach within density functional theory (DFT). The dependences of coupling constants J on three structural parameters: (i) bond angle θ (Mn-O-N (nitroxide)); (ii) rotating angle ψ, defined by the nitronyl nitroxide radical plane rotating around the axial Mn-O (nitroxide); (iii) bond distance R (Mn-O (nitroxide)) are directly calculated. Our calculations showed that both trans- and cis-Mn(ll)-radical complexes behave a stronger antiferromagnetic interaction, consistent with experiments. In view of molecular orbital theory, the direct exchanges, including σ-type and π-type exchanges, are responsible for the magnetic exchange pathways. There is a preferable linear correlation between the calculated coupling constants J and the overlap integral squares S b between the local magnetic orbitals at the various rotating angle ψ at the fixed bond angle θ and bond distance R, in both trans- and cis-Mn(ll)-radical complexes.     

Growth of ramification-like ZnO rods in the presence of polyaniline

To obtain new materials with synergetic or complementary behaviors, polyaniline composite filled with ZnO rods in ramification-like structure was prepared by a hydrothermal approach. Comparative experiments of ZnO preparation in the presence of some metal ions were also carried out. The results indicated that the morphology of ZnO was strongly affected by the preparation condition. The method to grow ZnO rods in the presence of polyaniline offers a simple approach to obtain polyaniline composite filled with linear ZnO structure. The results of X-ray photoelectron spectroscopy show that the strong interaction between ZnO and polyaniline possibly exists to cause the charge transfer.     

Schrödinger Equation Solutions for the Central Field Power Potential Energy I. V(r) = V 0(r/a 0)2ν−2, ν ≥ 1

The solution of a generalized non-relativistic Schrödinger equation with radial potential energy V(r)=V ₀(r/a ₀)^2–2 is presented. After reviewing the general properties of the radial ordinary differential equation, power series solutions are developed. The Green's function is constructed, its trace and the trace of its first iteration are calculated, and the ability of the traces to provide upper and lower bounds for the ground eigenvalue is examined. In addition, WKB-like solutions for the eigenvalues and eigenfunctions are derived. The approximation method yields valid eigenvalues for large quantum numbers (Rydberg states).     

Calculations of van der Waals interaction energies for Al, Cr, Fe, and Ir acetylacetonate crystals

Experimental data have been analyzed and interpreted for four volatile acetylacetonates of trivalent metals Al, Cr, Fe, and Ir. The crystal lattice energies were calculated by the atom-atom potential method. The lattice energies obtained by using the Buckingham potential are in better agreement with the sublimation heats of these metal complexes than those calculated from the Lennard-Jones potential. The experimental dependences of vapor pressure for the complexes are in satisfactory agreement with the values obtained from the calculated lattice energies and entropies of crystal-gas transitions.     

Semi‐classical formulation of time‐dependent discrete variable representation method

In this article, we apply a novel time‐dependent discrete variable representation (TDDVR) method proposed by Barkakaty and Adhikari to investigate tunneling through an Eckart barrier. This semi‐classical method is theoretically rigorous and straightforward to implement. Among the TDDVR formulations, this report presents the first derivation of a rigorous form of quantum force (QF) for the present perspective. The validity of this semi‐classical approach is demanded based on the excellent agreement of the tunneling probability with the corresponding quantum results. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004     

Exponential stability of discrete-time systems with slowly time-varying delays

Slowly time-varying delays are seldom, but do need to be, considered in the context of discrete-time systems. This paper addresses the exponential stability issue of discrete-time systems with slowly time-varying delays. The basic idea is to transform, by utilizing the switching transformation approach, the original system with slowly time-varying delays into an equivalent switched system with special switching signal. Different types of delays correspond to different types of switching signals, and the stability issue of the original system is converted into that of a switched system. It is the first time that the method of switched homogeneous polynomial Lyapunov function is applied to general delayed systems. Some sufficient exponential stability conditions for the original system are proposed in several situations. It is numerically shown that the conservativeness of the proposed conditions reduces as the degree of the switched homogeneous polynomial Lyapunov function increases.     

ALTERNATION THEORY IN APPROXIMATION BY POLYNOMIALS HAVING BOUNDED COEFFICIENTS

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Massively time-parallel,approximate simulation of loss queueing systems

A time-parallel simulation obtains parallelism by partitioning the time domain of the simulation. An approximate time-parallel simulation algorithm named GG1K is developed for acyclic networks of loss FCFSG/G/1/K queues. The GG1K algorithm requires two phases. In the first phase, a similar system (i.e. aG/G/1/ queue) is simulated using the GLM algorithm. Then the resultant trajectory is transformed into an approximateG/G/1/K trajectory in the second phase. The closeness of the approximation is investigated theoretically and experimentally. Our results show that the approximation is highly accurate except whenK is very small (e.g. 5) in certain models. The algorithm exploits unbounded parallelism and can achieve near-linear speedup when the number of arrivals simulated is sufficiently large.     

An energy-transport model for semiconductors derived from the Boltzmann equation

An energy-transport model is rigorously derived from the Boltzmann transport equation of semiconductors under the hypothesis that the energy gain or loss of the electrons by the phonon collisions is weak. Retaining at leading order electron-electron collisions and elastic collisions (i.e., impurity scattering and the elastic part of phonon collisions), a rigorous diffusion limit of the Boltzmann equation can be carried over, which leads to a set of diffusion equations for the electron density and temperature. The derivation is given in both the degenerate and nondegenerate cases.