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The switching conditions are expressed explicitly in terms of the derivatives of the Hamiltonians at the two ends of the switching. A new expression of the Kelley-Contensou necessary condition for the optimality of a singular arc is given. Some examples illustrating the application of the theory are presented.
A one-dimensional chain of ions or molecules and electrons described by a Froehlich-type Hamiltonian with quartic phonon anharmonicities is investigated. It is shown that the anharmonic lattice supports supersonic solitons which under favorable circumstances may trap electrons and transport them along the lattice. For a lattice constant/soliton spatial extent quotient of the order of 0.1, rough estimates give electron trapping energies in the meV range. They imply a useful temperature range, up to tens of degrees K, for observing the new effect. The activation energy of a lattice soliton is proportional to the molecular mass and is therefore quite high (about 1 eV) for typical quasi-one-dimensional organic systems.
Consequences of the nonrelativistic Coulomb Hamiltonian with a fixed proton are considered for positronium hydride (PsH). An optical-potential method and certain simplifying assumptions are used to compute the lowest s-wave resonance parameters on the basis of the /e(+)H(-)/ configuration. Resonance parameters corresponding to a Ps scattering energy of 4.0190 eV and a width of 0.0303 eV are obtained. These results are shown to be in very close agreement with those of previous studies.
The paper presents an extension of the identities of Hiller, Sucher, and Feinberg for the evaluation of bound-state matrix elements of delta function operators, to scattering states. Attention is given to the technical difficulties encountered in the application of the scattering-state identities and how they can be overcome, including infrared singularities which arise if Coulomb forces are present and the velocity of the incident particle is small. In addition, both the scattering and bound-state identities are generalized to include spin-dependent contact interactions and spin-dependent Hamiltonians. Finally, it is stressed that the identities can be used to improve the accuracy of calculations of interest for diverse physical phenomena, ranging from positron annihilation to hyperfine structure.
Two propositions concerning quantum chemistry are proposed. First, it is proposed that the nonrelativistic Schroedinger equation, where the Hamiltonian operator is associated with an assemblage of nuclei and electrons, can never be arranged to yield specific molecules in the chemists' sense. It is argued that this result is a necessary condition if the Schroedinger has relevancy to chemistry. Second, once a system is in a particular state with regard to interactions among its components (the assemblage of nuclei and electrons), it cannot spontaneously eliminate any of those interactions. This leads to a subtle form of irreversibility.
Individual spectral line parameters including line positions, strengths, and intensities were generated for the sq Alpha Sigma - sq Chi Pi (0,0) band of OH, applicable to atmospheric and high temperatures. Energy levels and transition frequencies are calculated by numerically diagonalizing the Hamiltonian. Line strengths are calculated using the dipole matrix and eigenvectors derived from energy matrix diagonalization. The line strengths are compared to those calculated from previously published algebraic line strength formulas. Tables of line parameters are presented for 240 K and 4600 K.
An algorithm for synthesizing optimal aircraft trajectories for specified range was developed and implemented in a computer program written in FORTRAN IV. The algorithm, its computer implementation, and a set of example optimum trajectories for the Boeing 727-100 aircraft are described. The algorithm optimizes trajectories with respect to a cost function that is the weighted sum of fuel cost and time cost. The optimum trajectory consists at most of a three segments: climb, cruise, and descent. The climb and descent profiles are generated by integrating a simplified set of kinematic and dynamic equations wherein the total energy of the aircraft is the independent or time like variable. At each energy level the optimum airspeeds and thrust settings are obtained as the values that minimize the variational Hamiltonian. Although the emphasis is on an off-line, open-loop computation, eventually the most important application will be in an on-board flight management system.
A refined classification of motion for the planar three-body problem with zero-sum total energy is presented. The structure and dimensions of the sets of initial conditions leading to parabolic expansion or hyperbolic-elliptic motion are found. Attention is given to the use of the Hamiltonian of the system and to the two- and three-dimensional problem. It is verified that the new coordinates of position and linear momentum approaches limits as t (time) approaches infinity, and that these limits constitute equilibrium solutions to the three-body problem representing control configurations.
Off-diagonal spin-orbit matrix elements are calculated as a function of internuclear distance for the rare gas oxides NeO, ArO, KrO, and XeO using the full microscopic spin-orbit Hamiltonian, including all one- and two-electron integrals, and POL-CI wave functions comparable to those of Dunning and Hay (1977). A good agreement was found when comparing these results in detail with the calculations of Cohen, Wadt and Hay (1979) that utilize an effective one-electron one-center spin-orbit operator. For the rare gas oxide molecules, it is suggested that the numerical results are a more sensitive test of the wave functions (particularly to the extent of charge transfer) than the exact evaluation of all terms in the full spin-orbit operator.
The application of ab initio quantum mechanical approaches in the study of metal atom clusters requires simplifying techniques that do not compromise the reliability of the calculations. Various aspects of the implementation of the effective core potential (ECP) technique for the removal of the metal atom core electrons from the calculation were examined. The ECP molecular integral formulae were modified to bring out the shell characteristics as a first step towards fulfilling the increasing need to speed up the computation of the ECP integrals. Work on the relationships among the derivatives of the molecular integrals that extends some of the techniques pioneered by Komornicki for the calculation of the gradients of the electronic energy was completed and a formulation of the ECP approach that quite naturally unifies the various state-of-the-art "shape- and Hamiltonian-consistent" techniques was discovered.
Within the framework of the Hamiltonian mechanics in the extended phase space, a set of canonical elements of the Delaunay type is developed in terms of an arbitary independent angular variable. Application to the four classical anomalies - eccentric, true, elliptic, and mean - is presented. Particular attention is given to the generalized time equation and its conjugate energy equation.
The B(K) method is compared with conventional Configuration Interaction (CI) and other perturbation methods for the 3B1 and 1A1 states of methylene. Use of Rayleigh-Schroedinger perturbation theory for construction of an effective Hamiltonian is seen to be more accurate for estimating the full CI energy limit.
The equations of motion for a free-electron laser (FEL) with an electromagnetic pump field and a static axial electric field are derived using a Hamiltonian formalism. Equations governing the energy transfer between the electron beam and each of the electromagnetic fields are given, and the phase shift for each of the electromagnetic fields is derived from a linearized Maxwell wave equation. The relation between the static axial electric field and the resonant phase is given. Laser gain and the fraction of the electron energy converted to photon energy are determined using a simplified resonant particle model. These results are compared to those of a more exact particle simulation code.
The rotational lines of the CN(0,0) red system have been observed to show a strongly asymmetric Zeeman profile. Certain molecules are very susceptible to magnetic perturbation because of the weakness of their spin-rotation coupling; a fairly weak magnetic field can cause a complete Paschen-Back effect. The calculation of transition probabilities incorporating this effect into the Hamiltonian is discussed, and the detailed calculation is then given. The resulting transition probabilities are transformed into synthetic line profiles by using the Unno (1956) model of polarized radiation transfer. The dependence of the net polarized flux on magnetic field and equivalent width is investigated. It is shown that entire band systems may be significantly polarized. Broad-band circular polarization of sunspots may be due, in part, to molecular bands. Analysis of the CH G band indicates a magnetic field of 0.25-0.50 x 10 to the 6th gauss in the white dwarf G99-37, an order of magnitude lower than previous estimates.
A nonlinear analysis is carried out for the optimal transfer between close near-circular noncoplanar orbits with no limit on time. The degeneracy of the linear analyses of Marec and Edelbaum is, thereby, removed and with the aid of a generalized Jacobi test, it is established that the minimum-impulse transfer requires, at most, three impulses. A field of extremals is generated in an orbit element space starting with the initial state and anticipated adjoint variables and integrating these variables by using the optimal thrust control law that maximizes the variational Hamiltonian. The nonoptimality of any four-impulse strategy is determined numerically by observing the reflection of every extremal from either an envelope (conjugate point test) or a switching surface on or before the application of the fourth impulse. This test is carried out in Regions I, II, and III of Marec, as well as the special transition region of Breakwell near the boundary of Region III.
The modular attitude control of a large space platform is studied using a three axis five body model of a flexible spacecraft. Three degree of freedom hinges are considered. A three axis four body model of a truss and a three axis ten body model of a space platform are presented. A state variable rotational dynamics model and a multilevel state variable model are shown. A decomposed performance index and decomposed Hamiltonian are also presented. A subproblem hierarchy for hybrid multilevel LQR attitude control of a three axis model is described.
A tunable diode laser spectrometer was constructed and used to study: (1) the effects of centrifugal distortion on the transition frequencies and strengths of the nu sub 2 band of H2S, and (2) nuclear quadrupole hyperfine structure in the 1-0 band of HI. A total of 126 line frequencies and 94 line strengths in the nu sub 2 band of H2S were measured. The average accuracy of the line frequency measurements was + or - 0.0016 cm. The line strengths were measured to an average accuracy of about 3 percent. The effect of the finite spectral width of the diode laser on the measurement of line strengths is discussed. The observed H2S line frequencies were fit to Watson's AS and NS reduced Hamiltonian in both the Ir and IIIr coordinate representations in order to determine the best set of rotation distortion constants for the upper state of the nu sub 2 band. Comparisons of the observed line strengths in this band to rigid rotor line strengths are also presented. Nuclear quadrupole hyperfine structure in the low J lines of the 1-0 band of HI was observed. The upper vibrational state nuclear quadrupole coupling constant, determined from the observed splittings, was -1850 MHz + or - 12 MHz or 1.2 percent + or - 0.7 percent larger than the ground state coupling constant.
A review is presented of the principles of collision induced radiative processes, followed by an examination of the effects of laser frequencies on these processes. A one-dimensional problem involving two electron states is considered, and it is found that the Hamiltonian of the radiation field is dominated by electric-dipole interaction which couples states of different parity. Transitions are noted to be dependent on collisions, and the complexities of three-dimensional systems are expressed as considerations of the angular momentum of the photon, the necessity of treating different states simultaneously, and the fact that a radiation field destroys rotational invariance. Changing the radiation frequency alters the crossing point and offers opportunities to study the interplay of potential surfaces with molecular dynamics. Experiments on Na+A systems are outlined for several collision energies and various laser frequencies. Multiple crossings were obtained, although the total cross-section, at all energies, decreased at 18,350/cm.