Characterization of a space orbited incoherent fiber optic bundle

The results of a study performed to determine the effects of adverse space environments on a bundle of over 1800 optical fibers orbited for 69 months are reported. Experimental results are presented on an incoherent fiber optic bundle oriented in low Earth orbit aboard the Long Duration Exposure Facility (LDEF) satellite as part of the Space Environment Effects Experiment (M0006). Measurements were performed to determine if space induced radiation effects changed the fiber bundle characteristics. Data demonstrating the success of light transmitting fibers to withstand the adverse space environment are presented

Boundary control of a rotating Timoshenko beam

The boundary control of a rotating beam is investigated. The beam is modelled by the Timoshenko beam equations, which are a system of two coupled wave equations that include the effects of shearing and the rotational inertia of cross-sections of the beam. The beam, which is pivoted at one end and free at the other, has physical parameters that may vary along the length of the beam. Conditions are found for which both the angle of rotation and the vibrations of the beam may be controlled by applying a force at the free end and a torque at the pivoted end. This is an improvement on previous work of the first author, who showed only that the vibrations may be controlled

The computation of C-C and N-N bond dissociation energies for singly, doubly, and triply bonded systems

The bond dissociation energies (D sub e) of C2H2, C2H4, C2H6, N2, N2H2, and N2H4 are studied at various levels of correlation treatment. The convergence of D sub e with respect to the one particle basis is studied at the single reference modified coupled-pair functional (MCPF) level. At all levels of correlation treatment, the errors in the bond dissociation energies increase with the degree of multiple bond character. The multireference configuration interaction (MRCI) D sub e values, corrected for an estimate of higher excitations, are in excellent agreement with those determined using the size extensive averaged coupled pair functional (ACPF) method. It was found that the full valence complete active space self consistent field (CASSCF)/MRCI calculations are reproduced very well by MRCI calculations based on a CASSCF calculation that includes in the active space only those electrons involved in the C-C or N-N bonds. To achieve chemical accuracy (1 kcal/mole) for the D sub e values of the doubly bonded species C2H4 and N2H2 requires one particle basis sets including up through h angular momentum functions (l = 5) and a multireference treatment of electron correlation: still higher levels of calculation are required to achieve chemical accuracy for the triply bonded species C2H2 and N2

On the electron affinities of the Ca, Sc, Ti and Y atoms

For the Ca, Sc, Ti and Y atoms calculations are performed for the ground states of the neutrals and the ground and several low-lying excited states of the negative ions. Overall the computed electron affinities are in good accord with experiment. The calculations show the rapid stabilization of the 3d orbital relative to the 4p as the nuclear charge increases. The 3F(0) and 3D(0) terms are found to be close in energy in Sc(-) and in Y(-). This confirms earlier speculation that some of the peaks in the photodetachment spectra of Y(-) originate from the bound excited 3F(0) term of Y(-)

The 2D Rydberg series in Al I

High quality ab initio electonic structure calculations were performed on the 2D Rydberg series in Al I. The configuration 3s3p2(2D) is shown to contribute substantially to the lowest four 2D Rydberg states. The same configuration also contributes substantially to a 2D state embedded in the ionization continuum. Computed oscillator strengths for the first six members of the 2D Rydberg transitions are given: these should be of substantially high accuracy than currently available values

Theoretical study of the C-H bond dissociation energy of acetylene

The authors present a theoretical study of the convergence of the C-H bond dissociation energy (D sub o) of acetylene with respect to both the one- and n-particle spaces. Their best estimate for D sub o of 130.1 plus or minus 1.0 kcal/mole is slightly below previous theoretical estimates, but substantially above the value determined using Stark anticrossing spectroscopy that is asserted to be an upper bound

Accurate quantum chemical calculations

An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed

Theoretical study of the dissociation energy and the red and violet band systems of CN

The dissociation energy (D sub O) of CN is determined to be 7.65 + or - 0.06 eV. This corresponds to delta H sub f (CN) = 105.3 + or - 1.5 kcal/mole, in excellent agreement with Engleman and Rouse (1975), but considerably larger than the recent value deduced from shock-tube studies by Colket (1984). The result is obtained not only from extensive ab initio MRCI calculations using a very large Gaussian basis set, but also from extrapolation of the directly computed value by comparison of computed and experimental results fo NO, C2, and N2. As an additional calibration of the methods, the D sub O value for CN was computed from the corresponding value for CN(-) using the experimental electron affinity data. The lifetime of the nu prime = 0 level of the violet (B 2 sigma + yields X 2 sigma +) system was computed to be 62.4 ns, in good agreement with both experiment and previous calculations. Lifetimes for the red (A 2 pi yields X 2 sigma +) system decrease with increasing nu prime, which is consistent both with the recent experiment and calculations. While the computed lifetimes are significantly longer that those obtained from the experiment, they are shorter than those deduced from an analysis of the solar spectrum. However the D sub O and f (sub OO) are consistent with Lambert's model for the solar spectrum

Velocity jump process with volume exclusions in a narrow channel

This paper analyses the impact of collisions in a system of $N$ identical hard-core particles driven according to a velocity jump process. The physical space is essentially a channel in $\mathbb{R}$ with a probability of occupants being able to pass each other. The system mimics what nature does, where individuals pass one another in a narrow channel while making incidental contact with those moving in the opposite direction. The passing probability may depend on the particles' size and the channel's width. Starting from the particle level model, we systematically derive a nonlinear transport equation based on an asymptotic expansion. Under low-occupied fractions, numerical solutions of both the kinetic model and the stochastic particle system are compared well during biased and unbiased random velocity changes. Analysis of the subpopulation motility within a large population exhibits the consequences of volume exclusions and channel confinements on the travelling speeds

Core-core and core-valence correlation

The effect of (1s) core correlation on properties and energy separations was analyzed using full configuration-interaction (FCI) calculations. The Be 1 S - 1 P, the C 3 P - 5 S and CH+ 1 Sigma + or - 1 Pi separations, and CH+ spectroscopic constants, dipole moment and 1 Sigma + - 1 Pi transition dipole moment were studied. The results of the FCI calculations are compared to those obtained using approximate methods. In addition, the generation of atomic natural orbital (ANO) basis sets, as a method for contracting a primitive basis set for both valence and core correlation, is discussed. When both core-core and core-valence correlation are included in the calculation, no suitable truncated CI approach consistently reproduces the FCI, and contraction of the basis set is very difficult. If the (nearly constant) core-core correlation is eliminated, and only the core-valence correlation is included, CASSCF/MRCI approached reproduce the FCI results and basis set contraction is significantly easier